ZimmermanGroup / conformer-rl
A deep reinforcement learning library for conformer generation.
☆18Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for conformer-rl
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- ☆13Updated 10 months ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆10Updated last month
- AutoCorrelation of Pharmacophore Features☆15Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 3 years ago
- ☆23Updated 6 months ago
- ☆19Updated last month
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated 3 weeks ago
- metallocage construction and binding affinity calculations☆13Updated last year
- Augmented Memory and Beam Enumeration implementation☆21Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆26Updated last year
- ☆11Updated last month
- ☆16Updated last week
- ☆18Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 6 years ago
- ☆29Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆16Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 7 years ago
- Another Molecular String Representation☆10Updated 2 months ago
- Store your chemical data in a single file!☆12Updated 6 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆16Updated 2 years ago
- ☆12Updated 6 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago