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
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