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253271442a
Add timeout option (necessary for mols with many symmetries) and fix bug with default behavior (was not doing one to one mappings). Also, added test. |
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| .. | ||
| CMakeLists.txt | ||
| getopt.c | ||
| getopt.h | ||
| obabel.cpp | ||
| obconformer.cpp | ||
| obdistgen.cpp | ||
| obdoc.cpp | ||
| obenergy.cpp | ||
| obfit.cpp | ||
| obfitall.cpp | ||
| obfragment-index.cpp | ||
| obfragment.cpp | ||
| obgen.cpp | ||
| obgrep.cpp | ||
| obminimize.cpp | ||
| obmm.cpp | ||
| obprobe.cpp | ||
| obprop.cpp | ||
| obrms.cpp | ||
| obrotamer.cpp | ||
| obrotate.cpp | ||
| obseq.cpp | ||
| obsort-fragment.cpp | ||
| obspectrophore.cpp | ||
| obsym.cpp | ||
| obtautomer.cpp | ||
| obthermo.cpp | ||
| obtorsion.cpp | ||
| obxyz.cpp | ||
| README | ||
| svgdepict.cpp | ||
Open Babel Tools, version 2.3.2 ----------------------- This directory contains a selection of ready-to-use tools for a variety of tasks in molecular modeling, cheminformatics, and related areas. Most are designed as command-line utilies for any operating system. * obabel Interconvert file formats; molecule manipulation, filtering, etc. * obchiral Lists chiral centers in a molecule * obenergy Forcefield calculation of the energy for a molecule * obminimize Forcefield minimization of the energy of a molecule * obconformer Forcefield Monte Carlo conformer search * obprobe Calculate grid of energy of a probe atom around a molecule * obfit Superimpose two molecules based on a SMARTS pattern * obrms Returns the rms between two chemically identical structures * obgen Developmental tool to generate 3D coordinates for SMILES * obgrep Chemical searching using SMARTS patterns * obprop Generate lists of properties for molecular files * obrotamer Generate random rotamer/conformer coordinates * obrotate Rotate dihedral angles defined by particular SMARTS patterns * obspectrophore Generate spectrophores * obthermo Extract thermochemistry data from quantum chemistry calculations