Hi,
Can somebody explain to me what the "OBAtom::GetType()" method returns?
I don't understand what OpenBabel intends to do here.
For example, when I have a file in the Tripos mol2 format (see fragment
below), the atoms read
have the type "C.3" for the first and the last atom, and "C.2" for the
atoms 2-9. (column 6 below)
When I read the mol2-file into an OBMol, then, when I ask for the type
then the result is always "C3", for all 10 atoms.
When I set the type to e.g. "foo", then I get an error message that the
type "foo" is not valid. Fair enough,
but is there a way that I can set the type (in the mol2 file) to any
string I like, and then get the same string back
when I ask fot the OBAtomM::GetType()?
@<TRIPOS>ATOM
1 C1 3.690 2.630 2.480 C.3 0 aap1 0.12
2 C2 4.940 1.840 2.810 C.2 0 aap2 1.23
3 C3 6.130 2.710 2.420 C.2 0 aap3 1.23
4 C4 7.420 1.980 2.740 C.2 0 aap4 1.23
5 C5 8.590 2.860 2.340 C.2 0 aap5 1.23
6 C6 9.890 2.140 2.660 C.2 0 aap6 1.23
7 C7 11.060 3.030 2.250 C.2 0 aap7 1.23
8 C8 12.320 2.270 2.580 C.2 0 aap8 1.23
9 C9 13.550 3.060 2.180 C.2 0 aap9 1.23
10 C10 14.690 2.130 2.510 C.3 0 aap0 0.34
Kind Regards,
Bertwim
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