Mychem

Release Notes: This is an important bugfix release, and is strongly recommended. Support for Open Babel 2.3.0 has been added. A bug related to the plugin system of Open Babel has been fixed. The documentation has been updated.

Release Notes: This is a major bugfix release. It adds the mol2_to_molecule() function, the molecule_to_mol2() function, the inchi_version() function, the pdb_to_molecule() function, the molecule_to_serializedOBMol() function, and the serialized OBMol type. The code has been entirely rewritten. The documentation has been updated. There are several bugfixes and small feature improvements.

Release Notes: The main changes are bugfixes and new functions (fingerprint3, fingerprint4, and substruct_atom_ids). The code has also be cleaned to be compilable with Microsoft Windows XP. The documentation has been updated.

Release Notes: This release has many new functions (strip_salts, molecule_to_canonical_smiles, is_2D, is_3D, is_chiral, number_of_rings, number_of_acceptors, number_of_donors, molpsa, molmr, and mollogp). The Tanimoto function was optimized (the fingerprints are now binary strings). Some bugs were fixed and the documentation was updated.