apahl / sdf_viewerLinks
interactive SDF Viewer presented originally at the RDKit UGM 2014
☆21Updated 8 years ago
Alternatives and similar repositories for sdf_viewer
Users that are interested in sdf_viewer are comparing it to the libraries listed below
Sorting:
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Create molecular hashes☆27Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- 2D/3D generation for small compounds☆32Updated 5 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆42Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 8 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- ☆37Updated last year
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆44Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- ☆22Updated 2 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year