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
Search for similar molecules chemistry 4 answers 4 followers Follow Answer Flag Dmitry Pavlov over 2 years ago
How to parse Wikipedia's chembox rdf xml wikipedia dbpedia 2 answers 2 followers Follow Answer Flag Antony Williams, ChemConnector almost 2 years ago
How does mol file rendering software generate coordinates? 2d rendering mol-file coordinates 2 answers 1 follower Follow Answer Flag wdiwdi almost 2 years ago
2D Structure Generation - Background and Techniques ?? 2d structure generation 3 answers 3 followers Follow Answer Flag robert kirk delisle about 3 years ago
PubChem structural keys: why "those" SMARTS patterns? pubchem fingerprints 1 answer 5 followers Follow Answer Flag Matteo Floris 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
Convert wedge bonds into tetrahedral chirality? stereochemistry Solution 3 answers 1 follower Follow Answer Flag Egon Willighagen almost 3 years ago
List of SMARTS extensions smarts extension 3 answers 2 followers Follow Answer Flag wdiwdi over 2 years ago
SMARTS queries and implicit/explicit hydrogens smarts Solution 2 answers 1 follower Follow Answer Flag Dmitry Pavlov over 2 years ago
Normalizing structures using SMILES string smiles normalization 4 answers 1 follower Follow Answer Flag Andrew Dalke over 2 years ago
Is there a free toolkit to generate images of chemical reactions from Python? software reaction python depiction Solution 1 answer 3 followers Follow Answer Flag Steve Wathen about 2 years 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
What is the geometry and hybridization of this three coordinate phosphorus? atom types hybridization 1 answer 1 follower Follow Answer Flag Steve Wathen almost 2 years ago
What are the best free tools for structure database search? structure search fingerprints databases Solution 4 answers 5 followers Follow Answer Flag David García Aristegui about 3 years ago
Which is the molecular format with the best compromise between chemical informations and file size? formats 2 answers 1 follower Follow Answer Flag wdiwdi over 1 year ago
Structure queries for substructure and similarity search benchmarking substructure similarity benchmark search 1 answer 1 follower Follow Answer Flag Matteo Floris over 1 year ago
how does CDK calculate formal charge? cdk charge 1 answer 3 followers Follow Answer Flag Egon Willighagen over 1 year ago
determine whether aliphatic or aromatic 2 answers 2 followers Follow Answer Flag Noel O'Boyle over 1 year ago
Chemoinformatics tools in the cloud? chemoinformatics tool 1 answer 1 follower Follow Answer Flag Egon Willighagen 12 months ago
How to interpret a MOL file with only some Hs implicit? 4 answers 2 followers Follow Answer Flag Robert Kiss 6 months ago
