Thank you!
On Sun, May 20, 2018, 12:49 PM John Mayfield, <john.wilkinson...@gmail.com>
wrote:
> 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/
>> PubList: https://www.zotero.org/egonw
>> ORCID: 0000-0001-7542-0286 <http://orcid.org/0000-0001-7542-0286>
>> ImpactStory: https://impactstory.org/u/egonwillighagen
>>
>
>
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