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
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated last month
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆18Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- ☆19Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- ☆21Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- ☆31Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated last month
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 7 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Another Molecular String Representation☆10Updated 2 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- ☆28Updated last year
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- ☆16Updated last year
- ☆25Updated 4 months ago
- faster docking☆19Updated 4 years ago