A molfile is a table containing atom type,
connectivity and a more or
less arbitrary
2D or
3D information about a molecule. Well-known
file formats include the MOLfile used by MDL Information Systems
Inc. (
e.g., in the database MACCS), the MOL2 file used by Tripos
Associates (
e.g., in the modeling package SYBYL), or the CSSR
format.
Source:
PAC, 1997, 69, 1137
(Glossary of terms used in computational drug design (IUPAC Recommendations 1997))
on page 1147
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
https://doi.org/10.1351/goldbook.
