usage: getCoordinationComplexes.py [-h] -l [LIGANDS [LIGANDS ...]]
[-c2 [C2_SYMMETRIC [C2_SYMMETRIC ...]]] -g
{tetrahedral,seesaw,square_planar,trigonal_pyramidal,trigonal_bipyramidal,square_pyramidal,pentagonal,hexagonal,trigonal_prismatic,pentagonal_pyramidal,octahedral,capped_octahedral,hexagonal_pyramidal,pentagonal_bipyramidal,capped_trigonal_prismatic,heptagonal}
-c element [-m] -o output destination
build coordination complexes using templates from Inorg. Chem. 2018, 57, 17, 10557–10567
optional arguments:
-h, --help show this help message and exit
-l [LIGANDS [LIGANDS ...]], --ligands [LIGANDS [LIGANDS ...]]
list of ligands to attach to the coordination complex
see `mapLigand.py --list` for a list of available ligands
-c2 [C2_SYMMETRIC [C2_SYMMETRIC ...]], --c2-symmetric [C2_SYMMETRIC [C2_SYMMETRIC ...]]
list of true/false corresping to --ligands to denote which bidentate
ligands are C2-symmetric
Default: try to determine if bidentate ligands are C2-symmetric
-g {tetrahedral,seesaw,square_planar,trigonal_pyramidal,trigonal_bipyramidal,square_pyramidal,pentagonal,hexagonal,trigonal_prismatic,pentagonal_pyramidal,octahedral,capped_octahedral,hexagonal_pyramidal,pentagonal_bipyramidal,capped_trigonal_prismatic,heptagonal}, --coordination-geometry {tetrahedral,seesaw,square_planar,trigonal_pyramidal,trigonal_bipyramidal,square_pyramidal,pentagonal,hexagonal,trigonal_prismatic,pentagonal_pyramidal,octahedral,capped_octahedral,hexagonal_pyramidal,pentagonal_bipyramidal,capped_trigonal_prismatic,heptagonal}
coordination geometry of central atom
-c element, --center-atom element
central atom for coordination complexes
-m, --minimize try to relax ligands to minimize steric clashing
Default: False
-o output destination, --output output destination
output directory
Filenames will match the detected generic formula and
include the point group and subset from the reference
noted above
Subsets with primes (e.g. A' and A'') are not distinguished