Dear All,
Today I have spent some time processing a freely-available SDF that
contains many compounds and melting-points / ranges (
http://www.mdpi.org/molmall/mdpi1-51sd.zip). The reason for doing this
is that I wanted to implement a melting-point predictor following the
work of Andreas Bender
Dear James,
On Thu, Sep 16, 2010 at 8:01 PM, James Davidson j.david...@vernalis.com wrote:
I have attached the python-script that I have at the moment (a) in case it
is of some use to anybody else, (b) in the hope that I can improve my python
and rdkit abilities through any suggested
Dear Hari,
On Thu, Sep 16, 2010 at 8:44 PM, hari jayaram hari...@gmail.com wrote:
I am working with several ligands from a database stored in a SMILES
format. I am using the SMILES string to get three dimensional
coordinates (pdb format file) using a third-party program called
libcheck.
Dear Jef,
On Thu, Sep 16, 2010 at 7:39 AM, Jef K althusser...@hotmail.fr wrote:
I am using a Linux machine which has an old version of boost.
I am trying to install RDKit following these instructions
http://code.google.com/p/rdkit/wiki/BuildingWithCmake
Everything went OK in the Building
Hi All,
I've just started using RDKit and am finding it extremely useful,
particularly for generating for depictions. I have a rather simple
question about generating PDFs. Is it possible to generate a PDF that
is sized according to the molecule depicted? For example, if I
execute:
from
Dear Ram,
On Fri, Sep 17, 2010 at 6:29 AM, ramgopal mettu
chocolate.cu...@gmail.com wrote:
Hi All,
I've just started using RDKit and am finding it extremely useful,
particularly for generating for depictions. I have a rather simple
I'm glad to hear it.
question about generating PDFs. Is it
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