usage: libaddSubstituent.py [-h] [-n NAME] -s TARGET [TARGET ...] -a AVOID
[AVOID ...] -c CONFORMERS ANGLE
input file
add a substituent to your personal library
positional arguments:
input file a coordinate file
optional arguments:
-h, --help show this help message and exit
-n NAME, --name NAME Name of substituent being added to the library
if no name is given, the substituent will be printed to STDOUT
-s TARGET [TARGET ...], --substituent-atom TARGET [TARGET ...]
substituent atom connected to the rest of the molecule (1-indexed)
-a AVOID [AVOID ...], --attached-to AVOID [AVOID ...]
atom on the molecule that is connected to the substituent
-c CONFORMERS ANGLE, --conf CONFORMERS ANGLE
number of conformers and the rotation angle (degrees) used to generate each conformer