Francois,
There is not a direct unambiguous physical observable that one can point to
that defines a van der Waals radius; they are looked up in tables.
The RDKit and OpenBabel are clearly using different tables.
As to which to use: there isn't really an answer to the question; it comes
down to
Hello,
Sometimes, as a computer scientist, I am quite worried by chemical software
libraries:
$ cat data/ethanol.pqr
COMPNDethanol
AUTHORGENERATED BY OPEN BABEL 2.3.2
HETATM1 C LIG 1 -0.017 -0.601 0.000 0.04138432 1.700 C
HETATM2 C LIG 1 1.247
2 matches
Mail list logo
