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 <danis.cao.x...@gmail.com> >> wrote: >> >>> Hi John, &

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

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...@gmai

[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