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.
See also: MOL file format
Source:
PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1147 (https://doi.org/10.1351/pac199769051137)
See also:
PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1146 (https://doi.org/10.1351/pac199769051137)