RDKit A toolkit for cheminformatics and machine learning
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RDKit Description

A toolkit for cheminformatics and machine learning RDKit is a free and open source collection of machine-learning and cheminformatics software written in C++ and Python. What's New in This Release: IMPORTANT: · Due to bug fixes in the boost random-number generator, RDK fingerprints generated with boost 1.40 are not backwards compatible with those from earlier versions. Bug Fixes: · the canonOrient argument to the depiction code now works · typo in the depictor 2D embedding code fixed · single aromatic atoms in chains now (correctly) fail sanitization · problem with embedding and fused rings fixed · crash when reading some large molecules fixed · trailing newline in TemplateExpand.py fixed · fingerprint incompatibility on 64bit machines fixed · PropertyMol properties are now written to SD files New Features: · to the extent possible, reactions now transfer coordinates from reactant molecules to product molecules (issue 2832951) Other: · the function DaylightFingerprintMol() has been removed · the outdated support for Interbase has been removed · the Compute2DCoords() function in Python now canonicalizes the orientation of the molecule by default. · the distance-geometry code should now generate less bad amide conformations. (issue 2819563) · the quality of distance-geometry embeddings for substituted- and fused-ring systems should be better.

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