A deep reinforcement learning library for conformer generation.
☆20Apr 15, 2024Updated last year
Alternatives and similar repositories for conformer-rl
Users that are interested in conformer-rl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Jun 4, 2021Updated 4 years ago
- ☆10Mar 5, 2026Updated 2 weeks ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Store your chemical data in a single file!☆12May 7, 2025Updated 10 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆32Updated this week
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- A quantitative benchmark and analysis of molecular large language models.☆18Jun 3, 2025Updated 9 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- ☆19Jul 8, 2022Updated 3 years ago
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- Atom-in-SMILES tokenizer for SMILES strings.☆42Jul 29, 2024Updated last year
- faster docking☆21Apr 7, 2021Updated 4 years ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated last month
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- ☆20Nov 12, 2024Updated last year
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 3 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Jan 22, 2024Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated 2 weeks ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago