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d75d3e6b1c
- update config files in Data to the same version as in AvalonTools - fix a bug in AvalonTools.cpp causing the last character of the optString bassed to initCheckMol() to be deleted - add a test to confirm the bug is fixed Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>
12 lines
564 B
Plaintext
12 lines
564 B
Plaintext
# Parameter file for STRUCHK 2.0
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# for use with CORDAT
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#
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ta StandardFiles/checkfgs.trn # augmented atom transformations
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or # create data fields with STRUCHK results
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ca StandardFiles/checkfgs.chk # table of allowed augmented atoms
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cc # check for atom collisions
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cl 3 # collision limit is 3% of bond length
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cs # check stereo conventions
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cn 999 # max number of atoms or bonds
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l struchk.log
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