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Gerber Molecular Design |
|---|
| Extension | File Description | read write | Software |
|---|---|---|---|
| .pdb | Brookhaven biopolymer format | r,w | most modeling programs |
| .mol, .sd | small molecules | r,w | MDL and other software |
| .mol2 | biopolymers and small molecules | r,w | SYBYL and other software |
| .smi, .tdt | SMILES small molecules | r,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, .gmt | biopolymers, small molecules | (r,w) | GROMOS, structure- topology-, and trajectory files |
| .crm | biopolymers, small molecules | r | CHARMM structure files |
| .shx | small molecules | r,w | SHELX structure file |
| .dat | small molecules | w | MOPAC input structure file |
| .top, .x, .rst | biopolymers, small molecules | r | AMBER structure files |
| .mae, .mal | small molecules | r | MAESTRO structure files and libraries |
| Extension | File Description | read write | Software |
|---|---|---|---|
| .geo | small molecules | w | TNT geometrical constraints file |
| .lib, .dat, .so | small molecules | w | AMBER topology and parameter files |
| .tpx, .prx | small molecules | w | X-PLOR topology and parameter files |
| .mpf, .mpu | electron density maps | r,(w) | X-PLOR formatted and unformatted maps |
| .ccp | electron density maps | r | map in CCP4 format |
| .pg | electron density maps | r | map in Mapage format |
| .fsf | electron density maps | r | PHASES format for maps |
| .ctr | electron density maps | r | CONTUR format for maps |
| .msk | mask maps | r | MAMA format for mask maps |
| .acnt | Sybyl maps | r | SYBYL format for maps |
| .cont | grid maps | r | GRID format for maps |