Sorry, intended that you replace "{smiles}" with your structure :-)
On 20 May 2018 at 19:45, Egon Willighagen <egon.willigha...@gmail.com>
wrote:
>
> 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/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
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> ORCID: 0000-0001-7542-0286 <http://orcid.org/0000-0001-7542-0286>
> ImpactStory: https://impactstory.org/u/egonwillighagen
>
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