Hi Nikhil, The RDKit cannot create mol2 files, so I’m afraid it can’t help at all. Maybe take a look at openbabel or ambertools for this
-greg On Wed, 5 Aug 2020 at 20:47, Nikhil Maroli <scinik...@gmail.com> wrote: > Dear all, > I wanted to add atom types in mol2 file which is readable for amber/leap. > Is it possible with rdkit? > > Here is an example > > 1 C1 4.2630 -1.6530 0.0470 ca 1 MOL > 0.000000 > 2 C2 4.8250 -0.3820 0.0880 ca 1 MOL > 0.000000 > 3 C3 4.0150 0.7380 0.0660 ca 1 MOL > 0.000000 > 4 C4 2.5090 0.6800 0.0600 ca 1 MOL > 0.000000 > 5 C5 2.2420 -3.1690 0.1430 ca 1 MOL > 0.000000 > 6 C6 2.7860 -1.8170 0.1380 ca 1 MOL > 0.000000 > 7 C7 1.9210 -0.6670 0.1840 ca 1 MOL > 0.000000 > 8 C8 0.5270 -0.7320 0.0450 ca 1 MOL > 0.000000 > 9 C9 0.3020 -4.5350 -0.4860 c2 1 MOL > 0.000000 > 10 C10 0.8110 -3.3050 -0.3020 ca 1 MOL > 0.000000 > 11 C11 -0.0470 -2.1070 -0.1620 ca 1 MOL > 0.000000 > > > Here ca, c2 represent atom types. > -- > Regards, > Nikhil Maroli > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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