theseus is a wrapper for the theseus program for maximum likelihood superpositioning of macromolecular structures. It produces results very similar to xfit.
Installation
For Linux and macOS, all dependencies are available from Anaconda Cloud:
conda install -c schrodinger pymol
conda install -c schrodinger pymol-psico
conda install -c schrodinger theseus
Usage
Superpose two objects:
theseus mobile, target [, match [, cov [, cycles [, mobile_state [, target_state [, exe [, preserve ]]]]]]]
Ensemble-fit states of a multi-state object:
intra_theseus selection [, state [, cov [, cycles [, exe [, preserve ]]]]]
Arguments
- mobile = string: atom selection for mobile atoms
- target = string: atom selection for target atoms
- match = string: in, like, align, none or the name of an alignment object (see local_rms help for details) {default: align}
- cov = 0/1: 0 is variance ..→
