Generate 2D sdf/mol files from SMILES (for 2D depiction of structures) sdfmol smiles 2d coordinates depiction Solution 4 answers 3 followers Follow Answer Flag Noel O'Boyle almost 3 years ago
Erroneous stereoisomer generating 2D sdf from SMILES (using gen2d). BUG in openbabel 2.3.0? smiles sdf 2d stereochemistry 4 answers 3 followers Follow Answer Flag wdiwdi about 2 years ago
Is there a webservice that can convert a MOL file to a SMILES string? web-service mol-file smiles Solution 5 answers 3 followers Follow Answer Flag Markus Sitzmann about 2 years ago
Which formats fall into "Open Data, Open Source, and Open Standards "? openstandards smiles cml mdl 2 answers 1 follower Follow Answer Flag Andrew Dalke about 3 years ago
What is the proper format of a SMILES (.smi) file? smiles ûsmi openbabel convert daylight 2 answers 2 followers Follow Answer Flag Jason about 3 years ago
Has anyone got Dingo to work? smiles ûsmi dingo png 3 answers 1 follower Follow Answer Flag Jason about 3 years ago
What does the SMILES sp2 hybridization imply to electron contributions to pi systems? cdk smiles atomtypes hybridization Solution 1 answer 2 followers Follow Answer Flag Egon Willighagen about 3 years ago
How do I convert 3D SDF to non-aromatic SMILES with stereo? openbabel smiles sdf Solution 3 answers 1 follower Follow Answer Flag Dmitry Pavlov about 3 years ago
Where can I find a SMARTS matching service that returns an image? smiles smarts matching 3 answers 1 follower Follow Answer Flag Joerg Kurt Wegner almost 3 years ago
Normalizing structures using SMILES string smiles normalization 4 answers 1 follower Follow Answer Flag Andrew Dalke over 2 years ago
Has anyone got experience of round-tripping 2D SDF-SMILES-SDF and its effect on stereochemistry? smiles stereochemistry loss sdf conversion 3 answers 3 followers Follow Answer Flag Dmitry Pavlov over 2 years ago
How R-Group atoms should be represented in SMILES? smiles rgroups Solution 4 answers Follow Answer Flag Dmitry Pavlov over 2 years ago
How to reorder a SMILES string to have specific first and final atoms? smiles Solution 3 answers 3 followers Follow Answer Flag Noel O'Boyle over 1 year ago
What is the most convenient way to write polymers in SMILES? smiles polymers Solution 3 answers 2 followers Follow Answer Flag Andrew Dalke about 2 years ago
Is there any validation of the open "unique SMILES notation" tools/implementations? smi smiles 2 answers Follow Answer Flag Andrew Dalke about 2 years ago
Best way to convert a muti-compound .smi file to a .mol (or .sdf) file? mol-file sdf smiles openbabel bioclipse Solution 5 answers 2 followers Follow Answer Flag Dmitry Pavlov over 2 years ago
SMILES to SDF (+ Stereochemistry) cdk sdf smiles stereochemistry 3 answers Follow Answer Flag wdiwdi over 1 year ago
Does the SMILES grammar include the symbol | ? smiles 1 answer Follow Answer Flag wdiwdi about 1 year ago
How do I get compound structures of chemicals in Comparative Toxicogenomics Database? smiles Solution 2 answers Follow Answer Flag Miquel Duran-Frigola 8 months ago