Philipp Brachvogel

AromaticityProcessor fails on certain molecules

3

Testing thousands of molecules from the COD I found another issue with the AromaticityProcessor. Aromaticity is not always correctly assigned. An example would be the following SDFiles pasted here. 1.)...

I found 2 issues in MMFF94.C that correlate with ring-perception. These came up after fixing the RingPerceptionProcessor and introducing a new exception for cases where we could not correctly generate...

When reading many MOLFiles the memory consumption explodes far more than necessary. The MOLFile reader collects atom-labels from the file for ATOM_MASS_DIFFERENCE, ATOM_HYDROGEN_COUNT etc. as "NamedProperties" (see line 295: "//...