Hello all,
I'm a newby in obabel and I need a bit of help.
I use obabel to convert a file from sdf to mol2 format because another
program requires such conversion.
The conversion is fine, and I get something like this (I only show the
ATOM block):
@<TRIPOS>ATOM
1 C 0.5825 -1.4943 0.8613 C.ar 1 LIG1 0.0063
2 C -0.4113 -2.1197 1.6364 C.ar 1 LIG1 0.0421
3 C -1.7701 -1.8708 1.3728 C.ar 1 LIG1 0.1957
4 O -2.7253 -2.4643 2.1262 O.3 1 LIG1 -0.2866
5 C -2.1325 -1.0044 0.3248 C.ar 1 LIG1 0.0421
However, the third-party software requires something like this:
@<TRIPOS>ATOM
1 C*1* 0.5825 -1.4943 0.8613 C.ar 1 LIG1
0.0063
2 C*2* -0.4113 -2.1197 1.6364 C.ar 1 LIG1
0.0421
3 C*3* -1.7701 -1.8708 1.3728 C.ar 1 LIG1
0.1957
4 O*1* -2.7253 -2.4643 2.1262 O.3 1 LIG1
-0.2866
5 C*4* -2.1325 -1.0044 0.3248 C.ar 1 LIG1
0.0421
Now, my question is: is there any way of forcing obabel to generate atom
names in the required format?
Maybe someone has some experience with this.
Thanks in advance,
Antonio
--
Antonio J. Banegas Luna
Bioinformatics and High Performance Computing Research Group
ajbane...@alu.ucam.edu
http://orcid.org/0000-0003-1158-8877
http://www.researcherid.com/rid/O-7331-2016
https://scholar.google.es/citations?user=EWtHIUMAAAAJ
https://www.researchgate.net/profile/Antonio_Jesus_Banegas_Luna
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