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

Thank you! On Sun, May 20, 2018, 12:49 PM John Mayfield, wrote: > Sorry, intended that you replace "{smiles}" with your structure :-) > > On 20 May 2018 at 19:45, Egon Willighagen > wrote: > >> >> Maybe a temporary glitch? >>

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

Sorry, intended that you replace "{smiles}" with your structure :-) On 20 May 2018 at 19:45, Egon Willighagen 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

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

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 wrote: > Hi John, > > Thank you for your reply! I will look into that! > > BTW, the link is not working (404). > >

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

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 wrote: > There is some support in the *builder3d *modules but there are better > options out there. One day I'll find some

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

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.

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

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