How can I access the CDK from Python? cdk cinfony python opensource 5 answers 1 follower Follow Answer Flag Egon Willighagen over 2 years ago
How do I open an SDF file using the CDK? cdk sdf opensource Solution 1 answer 2 followers Follow Answer Flag Noel O'Boyle about 3 years ago
Who will go to SWAT4LS and wants to join a Blue Obelisk dinner? blueobelisk dinner ontologies bioclipse cdk Solution 3 answers Follow Answer Flag Egon Willighagen about 3 years ago
What docking tool can be easily integrated with the CDK? docking cheminformatics cdk 3 answers Follow Answer Flag Egon Willighagen almost 3 years ago
What is the simplest molecular force field toolkit in python? python forcefield cdk pyquante mmtk Solution 2 answers 1 follower Follow Answer Flag verpa_ about 3 years ago
How do I use rcdk to compute molecular descriptors on clusters and multi-cpu systems? parallel-computing statistics rcdk cdk cluster 1 answer Follow Answer Flag chaninmt almost 3 years ago
What are the SMARTS keys for bit 1 through 44 of the MACCS fingerprint? cdk fingerprint rdkit openstandard Solution 2 answers Follow Answer Flag Andrew Dalke almost 2 years ago
Are there any head-to-head comparisons on prediction performance of CDK algorithms? cdk logp psa tpsa property prediction 1 answer 1 follower Follow Answer Flag Antony Williams, ChemConnector over 2 years ago
Structural patterns fingerprints of molecules using pybel or cdk pybel cdk Solution 2 answers Follow Answer Flag Andrew Dalke over 1 year ago
How can a CDK data model be saved as Gromacs input for studies it supports? gromacs cdk cheminformatics moleculardynamics 1 answer Follow Answer Flag Egon Willighagen about 3 years ago
How does your ODOSOS project deal with code review? opensource cdk peerreview 1 answer Follow Answer Flag Egon Willighagen about 3 years ago
What are the free tools for molecular descriptors calculation? cdk qsar descriptor computation 6 answers 1 follower Follow Answer Flag Matteo Floris over 2 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 can I use JNI-InChI to give me the unique atom ordering? cdk inchi java atomnumbering Solution 1 answer 1 follower Follow Answer Flag Egon Willighagen almost 2 years ago
CDK and Java classpath cdk jython python java 4 answers 1 follower Follow Answer Flag Alfons Nonell-Canals over 2 years ago
Why do I get a NullPointerException while trying to generate InChI with CDK? cdk inchi jnati java 2 answers Follow Answer Flag Jonathan Alvarsson about 3 years ago
How to speed up the CDK calculation ? cdk performance bioclipse qsar 1 answer 1 follower Follow Answer Flag Abhik Seal almost 2 years ago
3D coordinates best options: CDK, RDKit, OpenBabel... anything else? 3d libraries corina cdk rdkit Solution 4 answers 1 follower Follow Answer Flag Joerg Kurt Wegner about 3 years ago
Geometry Optimization in the CDK? cdk geometry minimization Solution 1 answer 1 follower Follow Answer Flag Eric Jang over 1 year ago
How can I store CDK fingerprints in a file? chemistry opensource cdk fingerprints 3 answers Follow Answer Flag Alfons Nonell-Canals over 1 year ago
SMILES to SDF (+ Stereochemistry) cdk sdf smiles stereochemistry 3 answers Follow Answer Flag wdiwdi over 1 year ago
Is R a valid atom symbol in a SD file? sdf format nci cdk 1 answer Follow Answer Flag wdiwdi over 1 year ago
Can CDK automatically assign formal charges to an SDF? cdk charge sdf 2 answers Follow Answer Flag Antoni Valencia 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