skchem.forcefields package¶

Submodules¶

skchem.forcefields.base module¶

## skchem.forcefields.base

Module specifying base class for forcefields.

class skchem.forcefields.base.ForceField(preembed=True, warn_on_fail=True, error_on_fail=False, add_hs=True, n_jobs=1, verbose=True)[source]¶

Bases: skchem.base.Transformer, skchem.filters.base.TransformFilter

Base forcefield class.

Filter drops those that fail to be optimized.

columns¶

embed(mol)[source]¶

class skchem.forcefields.base.RoughEmbedding(preembed=True, warn_on_fail=True, error_on_fail=False, add_hs=True, n_jobs=1, verbose=True)[source]¶

Bases: skchem.forcefields.base.ForceField

skchem.forcefields.mmff module¶

## skchem.forcefields.mmff

Module specifying the Merck Molecular Force Field.

class skchem.forcefields.mmff.MMFF(preembed=True, warn_on_fail=True, error_on_fail=False, add_hs=True, n_jobs=1, verbose=True)[source]¶

Bases: skchem.forcefields.base.ForceField

Merck Molecular Force Field transformer.

skchem.forcefields.uff module¶

## skchem.forcefields.uff

Module specifying the universal force field.

class skchem.forcefields.uff.UFF(preembed=True, warn_on_fail=True, error_on_fail=False, add_hs=True, n_jobs=1, verbose=True)[source]¶

Bases: skchem.forcefields.base.ForceField

Universal Force Field transformer.

Module contents¶

## skchem.forcefields

Module specifying forcefields.

class skchem.forcefields.MMFF(preembed=True, warn_on_fail=True, error_on_fail=False, add_hs=True, n_jobs=1, verbose=True)[source]¶

Bases: skchem.forcefields.base.ForceField

Merck Molecular Force Field transformer.

class skchem.forcefields.UFF(preembed=True, warn_on_fail=True, error_on_fail=False, add_hs=True, n_jobs=1, verbose=True)[source]¶

Bases: skchem.forcefields.base.ForceField

Universal Force Field transformer.

class skchem.forcefields.RoughEmbedding(preembed=True, warn_on_fail=True, error_on_fail=False, add_hs=True, n_jobs=1, verbose=True)[source]¶

Bases: skchem.forcefields.base.ForceField