Maybe a temporary glitch?
https://cactus.nci.nih.gov/chemical/structure/CCC/sdf works for me right
now...
Egon
On Sun, May 20, 2018 at 4:20 PM Xuan Cao <danis.cao.x...@gmail.com> wrote:
> Hi John,
>
> Thank you for your reply! I will look into that!
>
> BTW, the link is not working (404).
>
> Xuan
>
> On 20 May 2018 at 02:16, John Mayfield <john.wilkinson...@gmail.com>
> wrote:
>
>> There is some support in the *builder3d *modules but there are better
>> options out there. One day I'll find some time to update that code but
>> depending on how many structure you need to convert the NCI resolver uses
>> Corina (via CACTVS) IIRC.
>>
>> https://cactus.nci.nih.gov/chemical/structure/{smiles}/sdf
>>
>> John
>>
>> On 20 May 2018 at 06:08, Xuan Cao <danis.cao.x...@gmail.com> wrote:
>>
>>> Hi everyone!
>>>
>>> I am just wondering does CDK have the feature that convert SMILES string
>>> to 3D SDF file, or convert 2D SDF file to 3D SDF file?
>>>
>>> I see that there are some stand-alone programs that do the convert (2D
>>> to 3D), but I prefer using CDK if it has the feature.
>>>
>>> Thank you so much!
>>>
>>> Xuan
>>>
>>>
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>>
>
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--
E.L. Willighagen
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
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ORCID: 0000-0001-7542-0286 <http://orcid.org/0000-0001-7542-0286>
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