/usr/share/RDKit/Data/struchk/checkfgs.opt is in rdkit-data 201603.5-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 | # Parameter file for STRUCHK 2.0
# for use with CORDAT
#
ta \apps\chemistry\checkfgs.trn # augmented atom transformations
or # create data fields with STRUCHK results
ca \apps\chemistry\checkfgs.chk # table of allowed augmented atoms
cc # check for atom collisions
cl 3 # collision limit is 3% of bond length
cs # check stereo conventions
cn 999 # max number of atoms or bonds
l struchk.log
|