Re: [Cdk-user] Question about 3D SDF file from SMILES string

[John M. <joh...@gm...>]

Sorry, intended that you replace "{smiles}" with your structure :-)

On 20 May 2018 at 19:45, Egon Willighagen <ego...@gm...>
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 <dan...@gm...> 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 <joh...@gm...>
>> 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 <dan...@gm...> 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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>
>
> --
> E.L. Willighagen
> Department of Bioinformatics - BiGCaT
> Maastricht University (http://www.bigcat.unimaas.nl/)
> Homepage: http://egonw.github.com/
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>