What (free) tools will generate 3D coordinates with correct stereochemistry from SMILES? 3d generation stereochemistry 2 answers 3 followers Follow Answer Flag jansen about 3 years ago
What Open Source cheminformatics libraries are available? opensource cheminformatics Solution 11 answers 4 followers Follow Answer Flag Egon Willighagen about 2 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
How do I automate the generation of 3D images of molecules? howto graphics visualization automation molecules Solution 4 answers 3 followers Follow Answer Flag Noel O'Boyle about 2 years ago
is it there around a similar "forum" like this but for drug design and chemoinformatics? forum drug design 5 answers Follow Answer Flag kalpanaganeshm 8 months ago
Is there an open source pKa or LogD tool available pka logd opensource logp psa 1 answer 2 followers Follow Answer Flag Egon Willighagen almost 2 years ago
How to effectively buy compounds from ZINC database in Europe cheminformatics Solution 4 answers Follow Answer Flag Robert Kiss about 1 month ago
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
Fingerprint False Positive Benchmark Tool? fingerprint substructure-search 3 answers 3 followers Follow Answer Flag Rich Apodaca about 3 years ago
How do I change the stereochemistry of atoms in my 3D molecules? stereochemistry 3 answers 2 followers Follow Answer Flag jansen about 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
Tools to search chemical and physical properties? search engines chemical properties physical 2 answers Follow Answer Flag chaninmt almost 3 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
Where are there sources of Open Data for Spectroscopy? spectroscopy nmr spectralgame open data mass spectra infrared 1 answer 3 followers Follow Answer Flag Antony Williams, ChemConnector over 2 years ago
Are there any Open Source Efforts to Produce a Standardizer? structure standardization standardizer Solution 5 answers 1 follower Follow Answer Flag Joerg Kurt Wegner about 2 years ago
Open Source tools to calculate tautomer energies? tautomer tautomerism energy Solution 2 answers 1 follower Follow Answer Flag Egon Willighagen about 2 years ago
Are there database schemas to store in silico docking experiments? docking 1 answer 2 followers Follow Answer Flag aristegui about 2 years ago
What is a good set of standard(ish) descriptor names and definitions? descriptor descriptors 2 answers 1 follower Follow Answer Flag Andrew Dalke almost 2 years ago
"Ligand libraries" generation (and optimization) free tools ligand libraries combinatorial enumeration optimization Solution 1 answer 1 follower Follow Answer Flag David García Aristegui about 3 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
3D Co-ordinates OpenBabel, OpenEyeChem(OMEGA) differ 3d openbabel Solution 4 answers 2 followers Follow Answer Flag Joerg Kurt Wegner 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
Using google-closure graphics for chemical drawing and similar problems graphics nmr spectropscopy visualization 1 answer 1 follower Follow Answer Flag evgeny.fadeev over 2 years ago
Can the SDF format be used with 0D data and still preserve stereochemistry? sdf molecular-representation stereochemistry 0 answers Follow Answer Flag Noel O'Boyle almost 2 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
