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filipsPL
/ split_ligand.py
Last active
November 12, 2015 12:35
split molecule file to separate components and save to multiple files.
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| ### split molecule file to separate components and save to multiple files. | |
| import pybel | |
| from openbabel import * | |
| mol = pybel.readfile('mol2', 'ligand.mol2').next() | |
| separated = mol.OBMol.Separate() | |
| def writeOut( theConformer, outputPath ): | |
| myConversion = OBConversion() |
filipsPL
/ ligand.mol2
Created
November 10, 2015 15:36
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| @<TRIPOS>MOLECULE | |
| pary/165D/ligand.pdb | |
| 57 54 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 RH -2.4540 0.1530 21.4230 Rh 19 RHD19 0.0000 | |
| 2 N1 -0.6230 -0.6450 20.7690 N.3 19 RHD19 0.0000 | |
| 3 N2 -3.4790 -1.1210 20.1210 N.3 19 RHD19 0.0000 |
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