Apologies about the broken links - try now.
By the way, if you are interested in 2D layout code, you would be very
welcome to help us with ours...
- Noel
2010/1/28 Robert DeLisle :
> I'm also very interested in the topic. More the CS theory behind it, so if
> there are any specific references to
I'm also very interested in the topic. More the CS theory behind it, so if
there are any specific references to the algorithms/math behind 2D structure
generation, I would appreciate to to know them.
Also, the links at Noel O'Blog (Cheminformatics toolkit face-off -
Depiction) seem to no longer ex
>> I have seen in previous posts to this mailing list that
>> pybel.readstring("smi", "CCO").draw() would do the job for ethanol.
>>
>> My questions are:
>> Which is the algorithms that works beyind the scenes? depict?
>
> The ab-initio 2D coordinates are generated by the MCDL algorithm by Trepal
Jean-Marc Nuzillard wrote:
> I am interested in 2D structure diagram generation from atom connectivity,
> as a part of LSD project (www.univ-reims.fr/LSD) for NMR-constrainted
> structure generation
> of small organic molecules.
>
> I have seen in previous posts to this mailing list that
> pybel.
Hello,
I am interested in 2D structure diagram generation from atom connectivity,
as a part of LSD project (www.univ-reims.fr/LSD) for NMR-constrainted
structure generation
of small organic molecules.
I have seen in previous posts to this mailing list that
pybel.readstring("smi", "CCO").draw() w
