schrodinger.livedesign.convert module

class schrodinger.livedesign.convert.Format(value)[source]

Bases: enum.Enum

An enumeration.

SDF = 1
SMILES = 2
CXSMILES = 3
schrodinger.livedesign.convert.convert(data: str, input_format: schrodinger.livedesign.convert.Format, output_format: schrodinger.livedesign.convert.Format) → str[source]
Parameters

  • data – input text string

  • input_format – expected format for input string

  • output_format – desired format for output string

Returns

converted text string

schrodinger.livedesign.convert.get_sd_reader(molblock: str) → rdkit.Chem.rdmolfiles.SDMolSupplier[source]
Parameters

molblock – given SDF molblock

Returns

iterator through each mol in the given SDF data

schrodinger.livedesign.convert.sdf_to_rdkit(molblock: str) → rdkit.Chem.rdchem.Mol[source]
Parameters

molblock – given SDF molblock

Returns

corresponding RDKit mol

schrodinger.livedesign.convert.rdkit_to_sdf(mol: rdkit.Chem.rdchem.Mol) → str[source]
Parameters

mol – given RDKit mol

Returns

corresponding SDF molblock