Public API#

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sire.convert.biosimspace_to_sire(obj, map=None)[source]#

Convert the passed BioSimSpace object (either a Molecule or list of Molecules) to a sire equivalent

sire.convert.openmm_to_sire(obj, map=None)[source]#

Convert the passed OpenMM.System to the sire equivalent

sire.convert.rdkit_to_sire(obj, map=None)[source]#

Convert the passed rdkit object (either a molecule or list of molecules) to the sire equivalent

sire.convert.sire_to_biosimspace(obj, map=None)[source]#

Convert the passed sire object (either a molecule or list of molecules) to a BioSimSpace equivalent

sire.convert.sire_to_openmm(obj, map=None)[source]#

Convert the passed sire object (either a molecule or list of molecules) to an OpenMM equivalent

sire.convert.sire_to_rdkit(obj, map=None)[source]#

Convert the passed sire object (either a molecule or list of molecules) to a rdkit equivalent

sire.convert.supported_formats()[source]#

Return the current supported object formats for conversion

sire.convert.to(obj, format: str = 'sire', map=None)[source]#

Convert the passed object from its current object format to the specified object format (default “sire”). Typically this will be converting from, e.g. a BioSimSpace, OpenMM or rdkit molecule to a sire molecule (or from a list of molecules to a SelectorMol).

Parameters:

  • obj – The input object to convert

  • format – str (default “sire”) The format to convert to

  • map – The property map to use for the conversion

sire.convert.to_biosimspace(obj, map=None)[source]#

Convert the passed object from its current object format to a BioSimSpace object format.

sire.convert.to_openmm(obj, map=None)[source]#

Convert the passed object from its current object format to an openmm object format.

sire.convert.to_rdkit(obj, map=None)[source]#

Convert the passed object from its current object format to a rdkit object format.

sire.convert.to_sire(obj, map=None)[source]#

Convert the passed object from its current object format to a sire object format. Typically this will be converting from, e.g. an openmm or rdkit molecule to a sire molecule (or from a list of molecules to a SelectorMol).