mirror of
https://github.com/openbabel/openbabel.git
synced 2025-02-25 18:55:23 -06:00
* configure.in, configure, Makefiles: Bump version number to
2.1.0b5.
This commit is contained in:
18
ChangeLog
18
ChangeLog
@@ -1,3 +1,15 @@
|
||||
2007-01-14 Geoffrey Hutchison <babel@geoffhutchison.net>
|
||||
|
||||
* src/snprintf.c: Update with declaration of GPL license in
|
||||
addition to Artistic. Checked with author:
|
||||
http://www.ijs.si/software/snprintf/
|
||||
|
||||
* configure.in, configure, Makefiles: Bump version number to
|
||||
2.1.0b5.
|
||||
|
||||
* src/forcefields/forcefieldmmff94.cpp: Added stub for
|
||||
electrostatic calculation. Solves linking problems on Mac OS X.
|
||||
|
||||
2007-01-14 Noel O'Boyle <baoilleach@gmail.com>
|
||||
|
||||
* windows-vc2005/Distribution: Edited the installer script to make it
|
||||
@@ -25,17 +37,17 @@
|
||||
* scipts/openbabel-python.i: changes to OBFingerprintIter. Not tested
|
||||
yet!
|
||||
|
||||
* include/openbabel/plugin.iter: comment out PluginIter::Description()
|
||||
* include/openbabel/pluginiter.h: comment out PluginIter::Description()
|
||||
and operator* which are causing problems with the Python build -
|
||||
I suspect because they are not used in the C++ code.
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||||
|
||||
* iclude/openbabel/forcefield.cpp: src/forcefields/forcefieldghemical.cpp,
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||||
* include/openbabel/forcefield.h: src/forcefields/forcefieldghemical.cpp,
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||||
src/forcefields/forcefieldmm2.cpp: changes to several return values
|
||||
to avoid compiler errors.
|
||||
|
||||
2007-01-08 Chris Morley <ob@gaseq.co.uk>
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||||
|
||||
* include/openbabel/plugin.iter: correct documentation on
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||||
* include/openbabel/pluginiter.h: correct documentation on
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||||
the use of FOR_EACH to iterate over all objects.
|
||||
|
||||
2007-01-07 Donald E. Curtis <dcurtis3@sourceforge.net>
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||||
|
||||
22
configure
vendored
22
configure
vendored
@@ -1,6 +1,6 @@
|
||||
#! /bin/sh
|
||||
# Guess values for system-dependent variables and create Makefiles.
|
||||
# Generated by GNU Autoconf 2.60 for Open Babel 2.1.0b4.
|
||||
# Generated by GNU Autoconf 2.60 for Open Babel 2.1.0b5.
|
||||
#
|
||||
# Report bugs to <openbabel-discuss@lists.sourceforge.net>.
|
||||
#
|
||||
@@ -713,8 +713,8 @@ SHELL=${CONFIG_SHELL-/bin/sh}
|
||||
# Identity of this package.
|
||||
PACKAGE_NAME='Open Babel'
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||||
PACKAGE_TARNAME='openbabel'
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||||
PACKAGE_VERSION='2.1.0b4'
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||||
PACKAGE_STRING='Open Babel 2.1.0b4'
|
||||
PACKAGE_VERSION='2.1.0b5'
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||||
PACKAGE_STRING='Open Babel 2.1.0b5'
|
||||
PACKAGE_BUGREPORT='openbabel-discuss@lists.sourceforge.net'
|
||||
|
||||
ac_unique_file="src/zipstreamimpl.h"
|
||||
@@ -1414,7 +1414,7 @@ if test "$ac_init_help" = "long"; then
|
||||
# Omit some internal or obsolete options to make the list less imposing.
|
||||
# This message is too long to be a string in the A/UX 3.1 sh.
|
||||
cat <<_ACEOF
|
||||
\`configure' configures Open Babel 2.1.0b4 to adapt to many kinds of systems.
|
||||
\`configure' configures Open Babel 2.1.0b5 to adapt to many kinds of systems.
|
||||
|
||||
Usage: $0 [OPTION]... [VAR=VALUE]...
|
||||
|
||||
@@ -1484,7 +1484,7 @@ fi
|
||||
|
||||
if test -n "$ac_init_help"; then
|
||||
case $ac_init_help in
|
||||
short | recursive ) echo "Configuration of Open Babel 2.1.0b4:";;
|
||||
short | recursive ) echo "Configuration of Open Babel 2.1.0b5:";;
|
||||
esac
|
||||
cat <<\_ACEOF
|
||||
|
||||
@@ -1600,7 +1600,7 @@ fi
|
||||
test -n "$ac_init_help" && exit $ac_status
|
||||
if $ac_init_version; then
|
||||
cat <<\_ACEOF
|
||||
Open Babel configure 2.1.0b4
|
||||
Open Babel configure 2.1.0b5
|
||||
generated by GNU Autoconf 2.60
|
||||
|
||||
Copyright (C) 1992, 1993, 1994, 1995, 1996, 1998, 1999, 2000, 2001,
|
||||
@@ -1614,7 +1614,7 @@ cat >config.log <<_ACEOF
|
||||
This file contains any messages produced by compilers while
|
||||
running configure, to aid debugging if configure makes a mistake.
|
||||
|
||||
It was created by Open Babel $as_me 2.1.0b4, which was
|
||||
It was created by Open Babel $as_me 2.1.0b5, which was
|
||||
generated by GNU Autoconf 2.60. Invocation command line was
|
||||
|
||||
$ $0 $@
|
||||
@@ -2285,7 +2285,7 @@ fi
|
||||
|
||||
# Define the identity of the package.
|
||||
PACKAGE='openbabel'
|
||||
VERSION='2.1.0b4'
|
||||
VERSION='2.1.0b5'
|
||||
|
||||
|
||||
# Some tools Automake needs.
|
||||
@@ -2470,7 +2470,7 @@ ac_config_headers="$ac_config_headers src/config.h"
|
||||
|
||||
|
||||
cat >>confdefs.h <<_ACEOF
|
||||
#define BABEL_VERSION "2.1.0b4"
|
||||
#define BABEL_VERSION "2.1.0b5"
|
||||
_ACEOF
|
||||
|
||||
|
||||
@@ -23915,7 +23915,7 @@ exec 6>&1
|
||||
# report actual input values of CONFIG_FILES etc. instead of their
|
||||
# values after options handling.
|
||||
ac_log="
|
||||
This file was extended by Open Babel $as_me 2.1.0b4, which was
|
||||
This file was extended by Open Babel $as_me 2.1.0b5, which was
|
||||
generated by GNU Autoconf 2.60. Invocation command line was
|
||||
|
||||
CONFIG_FILES = $CONFIG_FILES
|
||||
@@ -23968,7 +23968,7 @@ Report bugs to <bug-autoconf@gnu.org>."
|
||||
_ACEOF
|
||||
cat >>$CONFIG_STATUS <<_ACEOF
|
||||
ac_cs_version="\\
|
||||
Open Babel config.status 2.1.0b4
|
||||
Open Babel config.status 2.1.0b5
|
||||
configured by $0, generated by GNU Autoconf 2.60,
|
||||
with options \\"`echo "$ac_configure_args" | sed 's/^ //; s/[\\""\`\$]/\\\\&/g'`\\"
|
||||
|
||||
|
||||
@@ -1,5 +1,5 @@
|
||||
dnl Process this file with autoconf to produce a configure script.
|
||||
AC_INIT([Open Babel], 2.1.0b4, openbabel-discuss@lists.sourceforge.net, openbabel)
|
||||
AC_INIT([Open Babel], 2.1.0b5, openbabel-discuss@lists.sourceforge.net, openbabel)
|
||||
AC_CONFIG_SRCDIR(src/zipstreamimpl.h)
|
||||
AM_INIT_AUTOMAKE([no-define])
|
||||
AM_MAINTAINER_MODE
|
||||
|
||||
@@ -214,9 +214,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu doc/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign doc/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu doc/Makefile
|
||||
$(AUTOMAKE) --foreign doc/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -228,9 +228,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu include/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign include/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu include/Makefile
|
||||
$(AUTOMAKE) --foreign include/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -238,9 +238,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu include/openbabel/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign include/openbabel/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu include/openbabel/Makefile
|
||||
$(AUTOMAKE) --foreign include/openbabel/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -219,9 +219,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu include/openbabel/math/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign include/openbabel/math/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu include/openbabel/math/Makefile
|
||||
$(AUTOMAKE) --foreign include/openbabel/math/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -225,9 +225,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu scripts/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign scripts/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu scripts/Makefile
|
||||
$(AUTOMAKE) --foreign scripts/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -707,7 +707,48 @@ cross = _openbabel.cross
|
||||
vectorAngle = _openbabel.vectorAngle
|
||||
CalcTorsionAngle = _openbabel.CalcTorsionAngle
|
||||
Point2Plane = _openbabel.Point2Plane
|
||||
Point2PlaneAngle = _openbabel.Point2PlaneAngle
|
||||
Trim = _openbabel.Trim
|
||||
UndefinedData = _openbabel.UndefinedData
|
||||
PairData = _openbabel.PairData
|
||||
EnergyData = _openbabel.EnergyData
|
||||
CommentData = _openbabel.CommentData
|
||||
ConformerData = _openbabel.ConformerData
|
||||
ExternalBondData = _openbabel.ExternalBondData
|
||||
RotamerList = _openbabel.RotamerList
|
||||
VirtualBondData = _openbabel.VirtualBondData
|
||||
RingData = _openbabel.RingData
|
||||
TorsionData = _openbabel.TorsionData
|
||||
AngleData = _openbabel.AngleData
|
||||
SerialNums = _openbabel.SerialNums
|
||||
UnitCell = _openbabel.UnitCell
|
||||
SpinData = _openbabel.SpinData
|
||||
ChargeData = _openbabel.ChargeData
|
||||
SymmetryData = _openbabel.SymmetryData
|
||||
ChiralData = _openbabel.ChiralData
|
||||
OccupationData = _openbabel.OccupationData
|
||||
DensityData = _openbabel.DensityData
|
||||
ElectronicData = _openbabel.ElectronicData
|
||||
VibrationData = _openbabel.VibrationData
|
||||
RotationData = _openbabel.RotationData
|
||||
NuclearData = _openbabel.NuclearData
|
||||
SetData = _openbabel.SetData
|
||||
CustomData0 = _openbabel.CustomData0
|
||||
CustomData1 = _openbabel.CustomData1
|
||||
CustomData2 = _openbabel.CustomData2
|
||||
CustomData3 = _openbabel.CustomData3
|
||||
CustomData4 = _openbabel.CustomData4
|
||||
CustomData5 = _openbabel.CustomData5
|
||||
CustomData6 = _openbabel.CustomData6
|
||||
CustomData7 = _openbabel.CustomData7
|
||||
CustomData8 = _openbabel.CustomData8
|
||||
CustomData9 = _openbabel.CustomData9
|
||||
CustomData10 = _openbabel.CustomData10
|
||||
CustomData11 = _openbabel.CustomData11
|
||||
CustomData12 = _openbabel.CustomData12
|
||||
CustomData13 = _openbabel.CustomData13
|
||||
CustomData14 = _openbabel.CustomData14
|
||||
CustomData15 = _openbabel.CustomData15
|
||||
any = _openbabel.any
|
||||
readInput = _openbabel.readInput
|
||||
userInput = _openbabel.userInput
|
||||
@@ -736,46 +777,6 @@ VZero = cvar.VZero
|
||||
VX = cvar.VX
|
||||
VY = cvar.VY
|
||||
VZ = cvar.VZ
|
||||
UndefinedData = cvar.UndefinedData
|
||||
PairData = cvar.PairData
|
||||
EnergyData = cvar.EnergyData
|
||||
CommentData = cvar.CommentData
|
||||
ConformerData = cvar.ConformerData
|
||||
ExternalBondData = cvar.ExternalBondData
|
||||
RotamerList = cvar.RotamerList
|
||||
VirtualBondData = cvar.VirtualBondData
|
||||
RingData = cvar.RingData
|
||||
TorsionData = cvar.TorsionData
|
||||
AngleData = cvar.AngleData
|
||||
SerialNums = cvar.SerialNums
|
||||
UnitCell = cvar.UnitCell
|
||||
SpinData = cvar.SpinData
|
||||
ChargeData = cvar.ChargeData
|
||||
SymmetryData = cvar.SymmetryData
|
||||
ChiralData = cvar.ChiralData
|
||||
OccupationData = cvar.OccupationData
|
||||
DensityData = cvar.DensityData
|
||||
ElectronicData = cvar.ElectronicData
|
||||
VibrationData = cvar.VibrationData
|
||||
RotationData = cvar.RotationData
|
||||
NuclearData = cvar.NuclearData
|
||||
SetData = cvar.SetData
|
||||
CustomData0 = cvar.CustomData0
|
||||
CustomData1 = cvar.CustomData1
|
||||
CustomData2 = cvar.CustomData2
|
||||
CustomData3 = cvar.CustomData3
|
||||
CustomData4 = cvar.CustomData4
|
||||
CustomData5 = cvar.CustomData5
|
||||
CustomData6 = cvar.CustomData6
|
||||
CustomData7 = cvar.CustomData7
|
||||
CustomData8 = cvar.CustomData8
|
||||
CustomData9 = cvar.CustomData9
|
||||
CustomData10 = cvar.CustomData10
|
||||
CustomData11 = cvar.CustomData11
|
||||
CustomData12 = cvar.CustomData12
|
||||
CustomData13 = cvar.CustomData13
|
||||
CustomData14 = cvar.CustomData14
|
||||
CustomData15 = cvar.CustomData15
|
||||
|
||||
class OBCommentData(OBGenericData):
|
||||
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
|
||||
@@ -1348,6 +1349,97 @@ AA_HIS = _openbabel.AA_HIS
|
||||
AA_CYS = _openbabel.AA_CYS
|
||||
AA_MET = _openbabel.AA_MET
|
||||
AA_TRP = _openbabel.AA_TRP
|
||||
ACIDIC = _openbabel.ACIDIC
|
||||
ACYCLIC = _openbabel.ACYCLIC
|
||||
ALIPHATIC = _openbabel.ALIPHATIC
|
||||
AROMATIC = _openbabel.AROMATIC
|
||||
BASIC = _openbabel.BASIC
|
||||
BURIED = _openbabel.BURIED
|
||||
CHARGED = _openbabel.CHARGED
|
||||
CYCLIC = _openbabel.CYCLIC
|
||||
HYDROPHOBIC = _openbabel.HYDROPHOBIC
|
||||
LARGE = _openbabel.LARGE
|
||||
MEDIUM = _openbabel.MEDIUM
|
||||
NEGATIVE = _openbabel.NEGATIVE
|
||||
NEUTRAL = _openbabel.NEUTRAL
|
||||
POLAR = _openbabel.POLAR
|
||||
POSITIVE = _openbabel.POSITIVE
|
||||
SMALL = _openbabel.SMALL
|
||||
SURFACE = _openbabel.SURFACE
|
||||
ALPHA_CARBON = _openbabel.ALPHA_CARBON
|
||||
AMINO_BACKBONE = _openbabel.AMINO_BACKBONE
|
||||
BACKBONE = _openbabel.BACKBONE
|
||||
CYSTEINE_SULPHUR = _openbabel.CYSTEINE_SULPHUR
|
||||
LIGAND = _openbabel.LIGAND
|
||||
NUCLEIC_BACKBONE = _openbabel.NUCLEIC_BACKBONE
|
||||
SHAPELY_BACKBONE = _openbabel.SHAPELY_BACKBONE
|
||||
SHAPELY_SPECIAL = _openbabel.SHAPELY_SPECIAL
|
||||
SIDECHAIN = _openbabel.SIDECHAIN
|
||||
SUGAR_PHOSPHATE = _openbabel.SUGAR_PHOSPHATE
|
||||
ALA = _openbabel.ALA
|
||||
GLY = _openbabel.GLY
|
||||
LEU = _openbabel.LEU
|
||||
SER = _openbabel.SER
|
||||
VAL = _openbabel.VAL
|
||||
THR = _openbabel.THR
|
||||
LYS = _openbabel.LYS
|
||||
ASP = _openbabel.ASP
|
||||
ILE = _openbabel.ILE
|
||||
ASN = _openbabel.ASN
|
||||
GLU = _openbabel.GLU
|
||||
PRO = _openbabel.PRO
|
||||
ARG = _openbabel.ARG
|
||||
PHE = _openbabel.PHE
|
||||
GLN = _openbabel.GLN
|
||||
TYR = _openbabel.TYR
|
||||
HIS = _openbabel.HIS
|
||||
CYS = _openbabel.CYS
|
||||
MET = _openbabel.MET
|
||||
TRP = _openbabel.TRP
|
||||
ASX = _openbabel.ASX
|
||||
GLX = _openbabel.GLX
|
||||
PCA = _openbabel.PCA
|
||||
HYP = _openbabel.HYP
|
||||
A = _openbabel.A
|
||||
C = _openbabel.C
|
||||
G = _openbabel.G
|
||||
T = _openbabel.T
|
||||
U = _openbabel.U
|
||||
UPLUS = _openbabel.UPLUS
|
||||
I = _openbabel.I
|
||||
_1MA = _openbabel._1MA
|
||||
_5MC = _openbabel._5MC
|
||||
OMC = _openbabel.OMC
|
||||
_1MG = _openbabel._1MG
|
||||
_2MG = _openbabel._2MG
|
||||
M2G = _openbabel.M2G
|
||||
_7MG = _openbabel._7MG
|
||||
OMG = _openbabel.OMG
|
||||
YG = _openbabel.YG
|
||||
H2U = _openbabel.H2U
|
||||
_5MU = _openbabel._5MU
|
||||
PSU = _openbabel.PSU
|
||||
UNK = _openbabel.UNK
|
||||
ACE = _openbabel.ACE
|
||||
FOR = _openbabel.FOR
|
||||
HOH = _openbabel.HOH
|
||||
DOD = _openbabel.DOD
|
||||
SO4 = _openbabel.SO4
|
||||
PO4 = _openbabel.PO4
|
||||
NAD = _openbabel.NAD
|
||||
COA = _openbabel.COA
|
||||
NAP = _openbabel.NAP
|
||||
NDP = _openbabel.NDP
|
||||
AMINO = _openbabel.AMINO
|
||||
AMINO_NUCLEO = _openbabel.AMINO_NUCLEO
|
||||
COENZYME = _openbabel.COENZYME
|
||||
ION = _openbabel.ION
|
||||
NUCLEO = _openbabel.NUCLEO
|
||||
PROTEIN = _openbabel.PROTEIN
|
||||
PURINE = _openbabel.PURINE
|
||||
PYRIMIDINE = _openbabel.PYRIMIDINE
|
||||
SOLVENT = _openbabel.SOLVENT
|
||||
WATER = _openbabel.WATER
|
||||
class OBInternalCoord(object):
|
||||
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
|
||||
__repr__ = _swig_repr
|
||||
@@ -1363,97 +1455,6 @@ class OBInternalCoord(object):
|
||||
__del__ = lambda self : None;
|
||||
OBInternalCoord_swigregister = _openbabel.OBInternalCoord_swigregister
|
||||
OBInternalCoord_swigregister(OBInternalCoord)
|
||||
ACIDIC = cvar.ACIDIC
|
||||
ACYCLIC = cvar.ACYCLIC
|
||||
ALIPHATIC = cvar.ALIPHATIC
|
||||
AROMATIC = cvar.AROMATIC
|
||||
BASIC = cvar.BASIC
|
||||
BURIED = cvar.BURIED
|
||||
CHARGED = cvar.CHARGED
|
||||
CYCLIC = cvar.CYCLIC
|
||||
HYDROPHOBIC = cvar.HYDROPHOBIC
|
||||
LARGE = cvar.LARGE
|
||||
MEDIUM = cvar.MEDIUM
|
||||
NEGATIVE = cvar.NEGATIVE
|
||||
NEUTRAL = cvar.NEUTRAL
|
||||
POLAR = cvar.POLAR
|
||||
POSITIVE = cvar.POSITIVE
|
||||
SMALL = cvar.SMALL
|
||||
SURFACE = cvar.SURFACE
|
||||
ALPHA_CARBON = cvar.ALPHA_CARBON
|
||||
AMINO_BACKBONE = cvar.AMINO_BACKBONE
|
||||
BACKBONE = cvar.BACKBONE
|
||||
CYSTEINE_SULPHUR = cvar.CYSTEINE_SULPHUR
|
||||
LIGAND = cvar.LIGAND
|
||||
NUCLEIC_BACKBONE = cvar.NUCLEIC_BACKBONE
|
||||
SHAPELY_BACKBONE = cvar.SHAPELY_BACKBONE
|
||||
SHAPELY_SPECIAL = cvar.SHAPELY_SPECIAL
|
||||
SIDECHAIN = cvar.SIDECHAIN
|
||||
SUGAR_PHOSPHATE = cvar.SUGAR_PHOSPHATE
|
||||
ALA = cvar.ALA
|
||||
GLY = cvar.GLY
|
||||
LEU = cvar.LEU
|
||||
SER = cvar.SER
|
||||
VAL = cvar.VAL
|
||||
THR = cvar.THR
|
||||
LYS = cvar.LYS
|
||||
ASP = cvar.ASP
|
||||
ILE = cvar.ILE
|
||||
ASN = cvar.ASN
|
||||
GLU = cvar.GLU
|
||||
PRO = cvar.PRO
|
||||
ARG = cvar.ARG
|
||||
PHE = cvar.PHE
|
||||
GLN = cvar.GLN
|
||||
TYR = cvar.TYR
|
||||
HIS = cvar.HIS
|
||||
CYS = cvar.CYS
|
||||
MET = cvar.MET
|
||||
TRP = cvar.TRP
|
||||
ASX = cvar.ASX
|
||||
GLX = cvar.GLX
|
||||
PCA = cvar.PCA
|
||||
HYP = cvar.HYP
|
||||
A = cvar.A
|
||||
C = cvar.C
|
||||
G = cvar.G
|
||||
T = cvar.T
|
||||
U = cvar.U
|
||||
UPLUS = cvar.UPLUS
|
||||
I = cvar.I
|
||||
_1MA = cvar._1MA
|
||||
_5MC = cvar._5MC
|
||||
OMC = cvar.OMC
|
||||
_1MG = cvar._1MG
|
||||
_2MG = cvar._2MG
|
||||
M2G = cvar.M2G
|
||||
_7MG = cvar._7MG
|
||||
OMG = cvar.OMG
|
||||
YG = cvar.YG
|
||||
H2U = cvar.H2U
|
||||
_5MU = cvar._5MU
|
||||
PSU = cvar.PSU
|
||||
UNK = cvar.UNK
|
||||
ACE = cvar.ACE
|
||||
FOR = cvar.FOR
|
||||
HOH = cvar.HOH
|
||||
DOD = cvar.DOD
|
||||
SO4 = cvar.SO4
|
||||
PO4 = cvar.PO4
|
||||
NAD = cvar.NAD
|
||||
COA = cvar.COA
|
||||
NAP = cvar.NAP
|
||||
NDP = cvar.NDP
|
||||
AMINO = cvar.AMINO
|
||||
AMINO_NUCLEO = cvar.AMINO_NUCLEO
|
||||
COENZYME = cvar.COENZYME
|
||||
ION = cvar.ION
|
||||
NUCLEO = cvar.NUCLEO
|
||||
PROTEIN = cvar.PROTEIN
|
||||
PURINE = cvar.PURINE
|
||||
PYRIMIDINE = cvar.PYRIMIDINE
|
||||
SOLVENT = cvar.SOLVENT
|
||||
WATER = cvar.WATER
|
||||
|
||||
OB_4RING_ATOM = _openbabel.OB_4RING_ATOM
|
||||
OB_3RING_ATOM = _openbabel.OB_3RING_ATOM
|
||||
@@ -3105,10 +3106,6 @@ class OBIter(object):
|
||||
else:
|
||||
raise StopIteration
|
||||
|
||||
class OBFingerprintIter(OBIter):
|
||||
"""Iterator over the available fingerprints."""
|
||||
OBiterator = OBFingerprint._Iter
|
||||
OBFingerprint.Iter = OBFingerprintIter
|
||||
class OBAtomAtomIter(OBIter):
|
||||
"""Iterator over the atoms attached to an atom."""
|
||||
OBiterator = _OBAtomAtomIter
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@@ -230,9 +230,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu src/GUI/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign src/GUI/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu src/GUI/Makefile
|
||||
$(AUTOMAKE) --foreign src/GUI/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -297,9 +297,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu src/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign src/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu src/Makefile
|
||||
$(AUTOMAKE) --foreign src/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -224,9 +224,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu src/fingerprints/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign src/fingerprints/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu src/fingerprints/Makefile
|
||||
$(AUTOMAKE) --foreign src/fingerprints/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -908,9 +908,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu src/formats/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign src/formats/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu src/formats/Makefile
|
||||
$(AUTOMAKE) --foreign src/formats/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -248,9 +248,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu src/formats/inchi/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign src/formats/inchi/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu src/formats/inchi/Makefile
|
||||
$(AUTOMAKE) --foreign src/formats/inchi/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -276,9 +276,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu src/formats/xml/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign src/formats/xml/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu src/formats/xml/Makefile
|
||||
$(AUTOMAKE) --foreign src/formats/xml/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -224,9 +224,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu src/math/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign src/math/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu src/math/Makefile
|
||||
$(AUTOMAKE) --foreign src/math/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -109,6 +109,10 @@ am_math_OBJECTS = math.$(OBJEXT)
|
||||
math_OBJECTS = $(am_math_OBJECTS)
|
||||
math_LDADD = $(LDADD)
|
||||
math_DEPENDENCIES = ../src/libopenbabel.la
|
||||
am_mmff94validate_OBJECTS = mmff94validate.$(OBJEXT)
|
||||
mmff94validate_OBJECTS = $(am_mmff94validate_OBJECTS)
|
||||
mmff94validate_LDADD = $(LDADD)
|
||||
mmff94validate_DEPENDENCIES = ../src/libopenbabel.la
|
||||
am_mol_OBJECTS = mol.$(OBJEXT)
|
||||
mol_OBJECTS = $(am_mol_OBJECTS)
|
||||
mol_LDADD = $(LDADD)
|
||||
@@ -141,10 +145,6 @@ am_unitcell_OBJECTS = unitcell.$(OBJEXT)
|
||||
unitcell_OBJECTS = $(am_unitcell_OBJECTS)
|
||||
unitcell_LDADD = $(LDADD)
|
||||
unitcell_DEPENDENCIES = ../src/libopenbabel.la
|
||||
am_mmff94validate_OBJECTS = mmff94validate.$(OBJEXT)
|
||||
mmff94validate_OBJECTS = $(am_mmff94validate_OBJECTS)
|
||||
mmff94validate_LDADD = $(LDADD)
|
||||
mmff94validate_DEPENDENCIES = ../src/libopenbabel.la
|
||||
DEFAULT_INCLUDES = -I. -I$(srcdir) -I$(top_builddir)/src
|
||||
depcomp = $(SHELL) $(top_srcdir)/depcomp
|
||||
am__depfiles_maybe = depfiles
|
||||
@@ -160,18 +160,18 @@ SOURCES = $(aromatic_SOURCES) $(atom_SOURCES) $(bond_SOURCES) \
|
||||
$(conversion_SOURCES) $(data_SOURCES) $(formalcharge_SOURCES) \
|
||||
$(format_SOURCES) $(formula_SOURCES) $(internalcoord_SOURCES) \
|
||||
$(invalidsmarts_SOURCES) $(invalidsmiles_SOURCES) \
|
||||
$(iterators_SOURCES) $(math_SOURCES) $(mol_SOURCES) \
|
||||
$(residue_SOURCES) $(rings_SOURCES) $(roundtrip_SOURCES) \
|
||||
$(smarts_SOURCES) $(smilesmatch_SOURCES) $(textbuffer_SOURCES) \
|
||||
$(unitcell_SOURCES) $(mmff94validate_SOURCES)
|
||||
$(iterators_SOURCES) $(math_SOURCES) $(mmff94validate_SOURCES) \
|
||||
$(mol_SOURCES) $(residue_SOURCES) $(rings_SOURCES) \
|
||||
$(roundtrip_SOURCES) $(smarts_SOURCES) $(smilesmatch_SOURCES) \
|
||||
$(textbuffer_SOURCES) $(unitcell_SOURCES)
|
||||
DIST_SOURCES = $(aromatic_SOURCES) $(atom_SOURCES) $(bond_SOURCES) \
|
||||
$(conversion_SOURCES) $(data_SOURCES) $(formalcharge_SOURCES) \
|
||||
$(format_SOURCES) $(formula_SOURCES) $(internalcoord_SOURCES) \
|
||||
$(invalidsmarts_SOURCES) $(invalidsmiles_SOURCES) \
|
||||
$(iterators_SOURCES) $(math_SOURCES) $(mol_SOURCES) \
|
||||
$(residue_SOURCES) $(rings_SOURCES) $(roundtrip_SOURCES) \
|
||||
$(smarts_SOURCES) $(smilesmatch_SOURCES) $(textbuffer_SOURCES) \
|
||||
$(unitcell_SOURCES) $(mmff94validate_SOURCES)
|
||||
$(iterators_SOURCES) $(math_SOURCES) $(mmff94validate_SOURCES) \
|
||||
$(mol_SOURCES) $(residue_SOURCES) $(rings_SOURCES) \
|
||||
$(roundtrip_SOURCES) $(smarts_SOURCES) $(smilesmatch_SOURCES) \
|
||||
$(textbuffer_SOURCES) $(unitcell_SOURCES)
|
||||
RECURSIVE_TARGETS = all-recursive check-recursive dvi-recursive \
|
||||
html-recursive info-recursive install-data-recursive \
|
||||
install-exec-recursive install-info-recursive \
|
||||
@@ -376,9 +376,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu test/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign test/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu test/Makefile
|
||||
$(AUTOMAKE) --foreign test/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
@@ -470,6 +470,9 @@ iterators$(EXEEXT): $(iterators_OBJECTS) $(iterators_DEPENDENCIES)
|
||||
math$(EXEEXT): $(math_OBJECTS) $(math_DEPENDENCIES)
|
||||
@rm -f math$(EXEEXT)
|
||||
$(CXXLINK) $(math_LDFLAGS) $(math_OBJECTS) $(math_LDADD) $(LIBS)
|
||||
mmff94validate$(EXEEXT): $(mmff94validate_OBJECTS) $(mmff94validate_DEPENDENCIES)
|
||||
@rm -f mmff94validate$(EXEEXT)
|
||||
$(CXXLINK) $(mmff94validate_LDFLAGS) $(mmff94validate_OBJECTS) $(mmff94validate_LDADD) $(LIBS)
|
||||
mol$(EXEEXT): $(mol_OBJECTS) $(mol_DEPENDENCIES)
|
||||
@rm -f mol$(EXEEXT)
|
||||
$(CXXLINK) $(mol_LDFLAGS) $(mol_OBJECTS) $(mol_LDADD) $(LIBS)
|
||||
@@ -494,10 +497,6 @@ textbuffer$(EXEEXT): $(textbuffer_OBJECTS) $(textbuffer_DEPENDENCIES)
|
||||
unitcell$(EXEEXT): $(unitcell_OBJECTS) $(unitcell_DEPENDENCIES)
|
||||
@rm -f unitcell$(EXEEXT)
|
||||
$(CXXLINK) $(unitcell_LDFLAGS) $(unitcell_OBJECTS) $(unitcell_LDADD) $(LIBS)
|
||||
mmff94validate$(EXEEXT): $(mmff94validate_OBJECTS) $(mmff94validate_DEPENDENCIES)
|
||||
@rm -f mmff94validate$(EXEEXT)
|
||||
$(CXXLINK) $(mmff94validate_LDFLAGS) $(mmff94validate_OBJECTS) $(mmff94validate_LDADD) $(LIBS)
|
||||
|
||||
|
||||
mostlyclean-compile:
|
||||
-rm -f *.$(OBJEXT)
|
||||
@@ -518,6 +517,7 @@ distclean-compile:
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/invalidsmiles.Po@am__quote@
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/iterators.Po@am__quote@
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/math.Po@am__quote@
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/mmff94validate.Po@am__quote@
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/mol.Po@am__quote@
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/residue.Po@am__quote@
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/ringtest.Po@am__quote@
|
||||
@@ -526,7 +526,6 @@ distclean-compile:
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/smilesmatch.Po@am__quote@
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/textbuffer.Po@am__quote@
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/unitcell.Po@am__quote@
|
||||
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/mmff94validate.Po@am__quote@
|
||||
|
||||
.cpp.o:
|
||||
@am__fastdepCXX_TRUE@ if $(CXXCOMPILE) -MT $@ -MD -MP -MF "$(DEPDIR)/$*.Tpo" -c -o $@ $<; \
|
||||
|
||||
@@ -207,9 +207,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu test/cmltest/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign test/cmltest/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu test/cmltest/Makefile
|
||||
$(AUTOMAKE) --foreign test/cmltest/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
@@ -286,9 +286,9 @@ $(srcdir)/Makefile.in: @MAINTAINER_MODE_TRUE@ $(srcdir)/Makefile.am $(am__confi
|
||||
exit 1;; \
|
||||
esac; \
|
||||
done; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --gnu tools/Makefile'; \
|
||||
echo ' cd $(top_srcdir) && $(AUTOMAKE) --foreign tools/Makefile'; \
|
||||
cd $(top_srcdir) && \
|
||||
$(AUTOMAKE) --gnu tools/Makefile
|
||||
$(AUTOMAKE) --foreign tools/Makefile
|
||||
.PRECIOUS: Makefile
|
||||
Makefile: $(srcdir)/Makefile.in $(top_builddir)/config.status
|
||||
@case '$?' in \
|
||||
|
||||
Reference in New Issue
Block a user