Hi,
I'm trying to trivially modify the coordinates of the 0th atom of the
0th conformer in a (3D) ROMol called m. To do that I need to get the
conformer:
RDKit::ROMol m = ...;
RDKit::Conformer conf = m.getConformer(-1);
int idx = 0;
// Get coordinates of 0th atom
double x =
Hi All,
I was working through the 2D pharmacophore example in the Getting Started
docs
http://www.rdkit.org/docs/GettingStartedInPython.html#d-pharmacophore-fingerprints
and I threw an exeception that I don't understand. Here's my code
==
#!/usr/bin/env python
On 03/09/13 20:21, Jan Domanski wrote:
Hi,
I'm trying to trivially modify the coordinates of the 0th atom of the
0th conformer in a (3D) ROMol called m. To do that I need to get the
conformer:
RDKit::ROMol m = ...;
RDKit::Conformer conf = m.getConformer(-1);
guessing somewhat, that
Thanks Paul! That was a very silly assignment by reference question -
coming from python-land this is unexpected ;)
Thanks again,
Jan
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