devalab / MoleGuLARLinks
Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards
☆24Updated last year
Alternatives and similar repositories for MoleGuLAR
Users that are interested in MoleGuLAR are comparing it to the libraries listed below
Sorting:
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆26Updated 3 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- ☆26Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆53Updated 3 weeks ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 10 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆67Updated 3 months ago
- ☆25Updated 3 years ago
- ☆28Updated 2 years ago
- Conformer multi-instance machine Learning☆60Updated 4 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- ☆49Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆39Updated 9 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆26Updated 3 years ago
- ☆29Updated 2 years ago
- ☆17Updated 2 years ago
- Diffusion-based molecule conformer generation☆45Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 8 months ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated last week
- Molecular Structure Generation☆34Updated last year