molfoundry.Conformer

class molfoundry.Conformer(graph)

Bases: object

Parameters:

graph (Graph)

getVertexCoordinate(id)

Parameters:

id (int)

Return type:

Tuple[float, float, float]

embedRDKit(seed=42, num_confs=50)

Parameters:

• seed (int)

• num_confs (int)

Return type:

None

optimizeXTB(fmax=0.1, steps=50)

Local geometry optimization using BFGS

fmax – Energy barrier (eV/Å) steps – max BFGS steps

xyz(comment=None)

Parameters:

comment (str | None)

Return type:

str