File: checkfgs.opt

package info (click to toggle)
rdkit 201203-3
  • links: PTS, VCS
  • area: main
  • in suites: wheezy
  • size: 37,840 kB
  • sloc: cpp: 93,902; python: 51,897; java: 5,192; ansic: 3,497; xml: 2,499; sql: 1,641; yacc: 1,518; lex: 1,076; makefile: 325; fortran: 183; sh: 153; cs: 51
file content (11 lines) | stat: -rwxr-xr-x 568 bytes parent folder | download | duplicates (6) 
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