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 4 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆18Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- ☆19Updated 11 months ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated last month
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 10 months ago
- metallocage construction and binding affinity calculations☆15Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Tautomer ratios in solution☆26Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- ☆25Updated 3 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- MOPAC wrapper providing the PM6-ML correction☆19Updated 3 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆20Updated 2 years ago
- ☆31Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆43Updated 3 weeks ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 2 years ago
- Multiscale Simulation Tool for Backmapping☆19Updated last month
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- fastsolv python package, website, and paper code☆37Updated 2 months ago
- ☆28Updated last year