GraphSim TK 2.2.0¶
Major bug fixes¶
OEFPType_MACCS166 fingerprints bit “91” and bit “92” have been fixed to behave properly. The previous behavior was the following:
- Bit 91 could have been turned on by either [#8]~[#6](~[#7])~[#6] or [#6H3]~[!#6;!#1].
- Bit 92 was never turned on.
The behavior has been fixed to do the following:
- Bit 91 is now only turned on by [#8]~[#6](~[#7])~[#6].
- Bit 92 is now turned on by [#6H3]~[!#6;!#1].
The customizable fingerprints (OEFPType_Path, OEFPType_Tree, and OEFPType_Circular) can now be generated without encoding any atom or bond properties by using the OEFPAtomType_None or OEFPBondType_None constants, respectively. However, a warning will be thrown if using OEFPAtomType_None and OEFPBondType_None constants together.
Code snippets have been added to the following functions that print the string representation of generated fingerprints:
The string representation reveals information about the fingerprinting method and the parameters being used to generate the fingerprint.