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BKChem: : oasa |
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OASA is a free python library for manipulating and analyzing chemical structures. INSTALL -------------------------------------------------- OASA needs python 2.3 or higher to run properly. You just have to extract the sources somewhere and its ready. To use the command line conversion program, cd to the toplevel oasa directory and run "python convert.py" to get the information about how to use the program. To use OASA from a python program use "import oasa" STATUS -------------------------------------------------- bellow are summarized the limitations of the library. it does by no means mean that there are no other limitations, however, for these it has no sense to write bugreports :) OVERALL: - as for now, no effort was made to implement any stereochemistry related concepts - no isotope support yet - therefor none of the export/import plugins does handle these - not much effort was invested into optimalization of the code, it may be pretty slow sometimes SMILES: - as stereo information are not supported (yet), they are also not read properly so don't use them - the result is unpredictable I(N)CHI: - reading only - both plain-text (in form: "1.0Beta/C16H22NP/1(2-4-8-15-9-6-7-10-15)3-5-11-16-12-17-14-18-13-16/1-5H2,6-7H,8H2,9-10H,11H2,12-15H") and xml format is supported MOLFILE - data after the bond block are not read (this means that molfiles containing a properties block are not read properly) COORDS GENERATOR: - coords for molecules like calix[4]arene and similar do not give a very nice picture

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