mirror of
https://github.com/openbabel/openbabel.git
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113220be4c
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/branches/openbabel-2-1-x
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r1918 | ghutchis | 2007-03-30 14:25:42 -0400 (Fri, 30 Mar 2007) | 2 lines
Produce a better "clean" before creating a distribution tar
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r1919 | ghutchis | 2007-03-30 16:46:51 -0400 (Fri, 30 Mar 2007) | 7 lines
* include/openbabel/residue.h: Hide some residue names (e.g.,
_1MG) from SWIG wrappers -- such constants are not valid symbols
in some languages like Ruby.
* scripts/ Update accordingly.
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r1920 | ghutchis | 2007-03-30 16:47:12 -0400 (Fri, 30 Mar 2007) | 4 lines
* src/base.cpp: Additional "What's new" documentation for 2.1
release.
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r1921 | ghutchis | 2007-03-30 16:47:34 -0400 (Fri, 30 Mar 2007) | 2 lines
(missed changelog update.)
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r1922 | ghutchis | 2007-03-30 17:53:27 -0400 (Fri, 30 Mar 2007) | 2 lines
Updated to use Ruby-style API names via SWIG -autorename
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r1923 | ghutchis | 2007-04-02 22:41:53 -0400 (Mon, 02 Apr 2007) | 7 lines
* include/openbabel/residue.h: Undo previous change. Rich Apodaca
suggested some SWIG-fu instead.
* scripts/ Update accordingly. Includes ruby changes, new README
and examples.
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r1924 | ghutchis | 2007-04-03 22:51:43 -0400 (Tue, 03 Apr 2007) | 2 lines
Updated for 2.1 release of scripting interfaces.
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r1925 | ghutchis | 2007-04-04 00:06:50 -0400 (Wed, 04 Apr 2007) | 2 lines
Moved examples to subdir (for cleaner-looking dist) and MANIFEST
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r1926 | ghutchis | 2007-04-04 20:58:12 -0400 (Wed, 04 Apr 2007) | 2 lines
Updated for new Doxygen update (and new warnings)
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r1927 | timvdm | 2007-04-05 17:41:37 -0400 (Thu, 05 Apr 2007) | 4 lines
- documentation update
- covert to dative bonds (for psa)
- psa.txt: fix smiles for 3-rings
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r1929 | ghutchis | 2007-04-07 14:43:05 -0400 (Sat, 07 Apr 2007) | 3 lines
* NEWS: Minor fixes for 2.1.0 final release.
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r1930 | ghutchis | 2007-04-07 15:07:08 -0400 (Sat, 07 Apr 2007) | 2 lines
Minor fixes. Corresponds to 2.1.0 released source.
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r1933 | ghutchis | 2007-04-13 13:44:01 -0400 (Fri, 13 Apr 2007) | 8 lines
* src/formats/inchi/strutil.c: Bug reported on the InChI mailing
list.
* src/formats/inchiformat.cpp: Bug caught during ChemSpotlight
testing -- some files don't have chirality information (e.g., 3D
files but with 0.0 coordinates throughout). Warn and give up.
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31 lines
626 B
Python
31 lines
626 B
Python
import openbabel
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mol = openbabel.OBMol()
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print 'Should print 0 (atoms)'
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print mol.NumAtoms()
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a = mol.NewAtom()
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b = mol.NewAtom()
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mol.AddBond(1, 2, 1)
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print 'Should print 2 (atoms)'
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print mol.NumAtoms()
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print 'Should print 1 (bond)'
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print mol.NumBonds()
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obConversion = openbabel.OBConversion()
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obConversion.SetInAndOutFormats("smi", "mdl")
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mol.Clear()
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obConversion.ReadString(mol, "C1=CC=CS1")
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print 'Should print 5 (atoms)'
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print mol.NumAtoms()
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mol.AddHydrogens()
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print 'Should print 9 (atoms) after adding hydrogens'
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print mol.NumAtoms()
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outMDL = obConversion.WriteString(mol)
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obConversion.WriteFile(mol, 'temp.mdl')
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