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
See also:
MOL file format
PAC, 1997, 69, 1137
(Glossary of terms used in computational drug design (IUPAC Recommendations 1997))
on page 1146