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:
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated this week
- ☆19Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 8 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 3 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- ☆12Updated 4 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆11Updated 6 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆17Updated last week
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆23Updated 3 years ago