ZimmermanGroup / conformer-rlLinks
A deep reinforcement learning library for conformer generation.
☆19Updated last year
Alternatives and similar repositories for conformer-rl
Users that are interested in conformer-rl are comparing it to the libraries listed below
Sorting:
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Updated last year
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated 2 weeks ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 7 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Tautomer ratios in solution☆28Updated 4 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- fast functionalisation of molecules☆39Updated 4 years ago
- ☆12Updated 5 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 8 years ago
- ☆20Updated 5 years ago
- MOPAC wrapper providing the PM6-ML correction☆21Updated 7 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- ☆20Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- ☆13Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 9 years ago
- ☆21Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- ☆21Updated 3 years ago
- ☆24Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago