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Molecular
Design
Interfaces

Interfacing to other Software

Moloc is able to read and write many different file formats which facilitates communication with third-party software. The following list describes these formats.

Structural Files

ExtensionFile Descriptionread
write
Software
.pdbBrookhaven biopolymer formatr,wmost modeling programs
.mol, .sdsmall moleculesr,w MDL and other software
.mol2biopolymers and small moleculesr,w SYBYL and other software
.smi, .tdtSMILES small moleculesr,w Daylight and other software
.tpl
.hdt, .hed
conformations of small molecules
pharmacophore hypotheses
r,w Catalyst, 3-d QSAR and data mining
.gms, .gmt11, .gmtbiopolymers, small molecules(r,w) GROMOS, structure- topology-, and trajectory files
.crmbiopolymers, small moleculesr CHARMM structure files
.shxsmall moleculesr,w SHELX structure file
.datsmall moleculesw MOPAC input structure file
.top, .x, .rstbiopolymers, small moleculesr AMBER structure files
.mae, .malsmall moleculesr MAESTRO structure files and libraries

X-ray Parameter- and Map Files

ExtensionFile Descriptionread
write
Software
.geosmall moleculesw TNT geometrical constraints file
.lib, .dat, .sosmall moleculesw AMBER topology and parameter files
.tpx, .prxsmall moleculesw X-PLOR topology and parameter files
.mpf, .mpuelectron density mapsr,(w) X-PLOR formatted and unformatted maps
.ccpelectron density mapsr map in CCP4 format
.pgelectron density mapsr map in Mapage format
.fsfelectron density mapsr PHASES format for maps
.ctrelectron density mapsr CONTUR format for maps
.mskmask mapsr MAMA format for mask maps
.acntSybyl mapsr SYBYL format for maps
.contgrid mapsr GRID format for maps