iwatobipen / rdk_confgenLinks
☆20Updated 4 years ago
Alternatives and similar repositories for rdk_confgen
Users that are interested in rdk_confgen are comparing it to the libraries listed below
Sorting:
- Tautomer ratios in solution☆26Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- ☆28Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆17Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆28Updated 4 months ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- ☆37Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated 2 weeks ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆18Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- ☆27Updated 4 years ago