Crate sci_form 

Modules

conformer

distgeom

etkdg

forcefield

graph

optimization

smarts

SMARTS pattern parsing and substructure matching.

smiles

Structs

ConformerConfig

Configuration for conformer generation.

ConformerResult

Result of a 3D conformer generation for a single molecule.

Functions

embed

Generate a 3D conformer from a SMILES string.

embed_batch

Batch-embed multiple SMILES in parallel.

parse

Parse a SMILES string and return molecular structure (no 3D generation).

version

Library version string.