ZimmermanGroup / conformer-rl
A deep reinforcement learning library for conformer generation.
☆18Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for conformer-rl
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆12Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆18Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- ☆23Updated 6 months ago
- Augmented Memory and Beam Enumeration implementation☆21Updated 5 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- AutoCorrelation of Pharmacophore Features☆15Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆16Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated last week
- ☆21Updated 5 months ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- ☆12Updated 5 months ago
- ☆22Updated 3 years ago
- ☆18Updated last year
- ☆29Updated last year
- ☆12Updated 6 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆13Updated 10 months ago
- ☆16Updated 2 years ago
- ☆26Updated last year
- ☆19Updated 3 weeks ago
- ☆33Updated 8 months ago