MolProp TK 2.5.3

New features

• Two new functions, OEGetHBondDonorCount and OEGetHBondAcceptorCount, have been added that count the number of hydrogen-bond donors and acceptors in a molecule.

• Two new functions, OEGetLipinskiDonorCount and OEGetLipinskiAcceptorCount, have been added that determine the number of donors and acceptors in a molecule based on the definition from the work of Lipinski ([Lipinski-1997]).

• A new function, OEGetLongestUnbranchedHeavyAtomsChain, has been added that determines the size of the longest chain of heavy atoms in a molecule.

• A new function, OEGetLongestUnbranchedCarbonsChain, has been added that determines the size of the longest chain of all carbons in a molecule.

• A new function, OEGetHalideFraction, has been added that determines the percentage of molecular weight from halides.

• A new function, OEGetAnionicCarbonCount, has been added that determines the number of anionic carbons in a molecule. New filter options, MIN_ANION_C and MAX_ANION_C, have also been added that filter out anionic carbons.

• A new function, OEWritePropertyDataToCSV, has been added that writes molecular properties to the output in the OEFormat.CSV format.

• Two new functions, OEGetNumUnspecifiedAtomStereos and OEGetNumUnspecifiedBondStereos, have been added that filter out molecules with unspecified atom and bond stereos. New filter options, MIN_UNSPECIFIED_ATOM_STEREOS, MAX_UNSPECIFIED_ATOM_STEREOS, MIN_UNSPECIFIED_BOND_STEREOS, and MAX_UNSPECIFIED_BOND_STEREOS, have also been added.

Minor bug fixes

• The XLogP calculation by the OEGetXLogPResult function for molecules with explicit hydrogens has been fixed.

Documentation changes

• A new program, Write molecular properties to a CSV file, has been added that demonstrates writing molecular properties to an output file in the OEFormat.CSV format.