Dear Greg,
My own source code has some problems, not because of Conformer class.
I fixed it
Thank you
- Jongyoung
2010/8/10 정종영 lis...@yonsei.ac.kr:
Dear Greg,
Would you check and compare coordinates of Conformer class and sdf
file?
The look the same to me:
[36] suppl
정종영 wrote:
Hi,
I found that the xyz coordinates in conformer class are different from
coordinates in the original input sdf file.
Why does the loss of original cooridinates happen?
And how can I use Conformer with original coordinates in input file?
Jongyoung
Dear Greg,
Sorry, I missed a sdf file.
Dear Jongyoung,
2010/8/10 정종영 lis...@yonsei.ac.kr:
This is the simple source to read sdf file.
...
SDMolSupplier ligandMolSup(fname, true, false);
ROMol *ligand = ligandMolSup.next();
int numOfAtom = ligand-getNumAtoms
Hi,
I found that the xyz coordinates in conformer class are different from
coordinates in the original input sdf file.
Why does the loss of original cooridinates happen?
And how can I use Conformer with original coordinates in input file?
Jongyoung
Dear Greg, Evgueni,
Thank you.
I can complete installation of RDKit library on Visual Studio 2008.
I really appreciate your kind advices.
And.. I have some question about handling a sdf file.
std::string fname = ./test.sdf;
std::string molName;
SDMolSupplier ligMolSuppl(fname);
ROMol
16, 2010 1:15 PM
To: 정종영 lis...@yonsei.ac.kr
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Building Error on Visual Studio 2008
Hi,
2010/4/16 정종영 lis...@yonsei.ac.kr:
Dear All,
I tried to build RDKit library on visual studio 2008 according to RDKit
wiki
(http
Dear All,
I tried to build RDKit library on visual studio 2008 according to RDKit wiki
(http://code.google.com/p/rdkit/wiki/BuildingOnWindows)
About Boost libray, I used BoostPro to install version 1.39.0 of Boost.
The Problem is that building can't be completed because of some errors in
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