sampling¶
Generate conformational ensembles by sampling regions in an input structure.
Functions¶
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Perform conformational sampling according to input parameters. |
Module Contents¶
- ensemblify.generation.ensemble_utils.sampling.run_sampling(input_parameters, input_clashes_file, valid_pdbs_dir, sampling_log)¶
Perform conformational sampling according to input parameters.
The path to the directory where sampled structures will be stored must be provided, along with a sampling log file. The PULCHRA output for the input structure can also be provided, and the reported steric clashes in sampled regions will be ignored. Additional log files will be created in the same directory as the provided sampling log file.
- Parameters:
input_parameters (
str) – Path to parameters file following the Ensemblify template.input_clashes_file (
str, optional) – Path to Pulchra log file for the input structure.valid_pdbs_dir (
str) – Path to the directory where sampled structures will be stored.sampling_log (
str) – Path to the .log file for the sampling process.