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.☆38Updated 3 weeks ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last week
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 4 years ago
- Create molecular hashes☆27Updated 6 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- ☆16Updated 5 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 3 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 4 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Code and resources for the EPSRC BioSimSpace project.☆78Updated last month
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 2 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆20Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year