GraphSim TK 2.2.0¶
Major bug fixes¶
OEFPType.MACCS166fingerprints 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
Bit 92 was never turned on.
The behavior has been fixed to do the following:
Bit 91 is now only turned on by
Bit 92 is now turned on by
This change was required to revise the version of the
For more information about version numbers, see the Fingerprint version number section.
The customizable fingerprints (
OEFPType.Circular) can now be generated without encoding any atom or bond properties by using the
OEFPBondType.Noneconstants, respectively. However, a warning will be thrown if using
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.