mcsalign aligns two small-molecule selections based on Maximum-Common-Substructure.
Installation
mcsalign is available from the psico package and requires rdkit and csb.
All dependencies are available from Anaconda Cloud:
conda install -c schrodinger pymol
conda install -c schrodinger pymol-psico
conda install -c rdkit rdkit
conda install -c speleo3 csb
Usage
mcsalign mobile, target [, mobile_state [, target_state
[, cycles [, timeout [, method ]]]]]
Arguments
- mobile = str: atom selection of mobile object
- target = str: atom selection of target object
- mobile_state = int: object state of mobile selection {default: -1 = current state}
- target_state = int: object state of target selection {default: -1 = current state}
- cycles = int: number of weight-refinement iterations for weighted RMS fitting {default: 5}
- ..→
