module Chem::Mol

Overview

This module provides support for reading MDL Mol files, including the variants V2000 and V3000.

Format specification found in the CTFile Formats document published by BIOVIA.

NOTE The title in the MOL file will be used as residue name if it contains 3-4 uppercase letters and numbers only. In such case, the comment line will be set as the title of the structure.

WARNING Basic support only. MDL valence model (implicit hydrogens), connectivity information besides bonds, stereochemistry information (e.g., chirality, 3D), advanced properties like Sgroup, reaction data, etc. are unsupported/ignored. Therefore, hydrogens are expected to be defined explicitly.

Defined in:

chem/formats/mol.cr
chem/register_format.cr