Sample the conformations of a ligand-sized structure that contains macrocycles.
Screens one or more pharmacophore hypotheses against one or more structure files or Phase databases.
Set up and run a semiempirical calculation on one or more structures using the MOPAC code
Delete atoms from a structure file, based on a Maestro ASL expression.
Build a new QSAR model using deepchem methods.
Load an exiting QSAR model to make predictions using deepchem methods.
Converts each structure in the SD input into SMILES.
Choose structures to make predictions for and the model to apply.
Takes pose viewer input (receptor and ligands) and filters out poses that do not meet the user-specified requirements for interactions with the receptor.
Convert Maestro to PDB format
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