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:
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- source code for deppHop☆36Updated 3 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 7 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- Molecular Structure Generation☆32Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆26Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆50Updated 4 years ago
- ☆29Updated 2 years ago
- ☆25Updated 3 years ago
- ☆26Updated last year
- Diffusion-based molecule conformer generation☆43Updated last year
- ☆17Updated last year
- ☆47Updated 5 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆63Updated last month
- Conformer multi-instance machine Learning☆59Updated last month
- ☆26Updated 2 years ago
- ☆58Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆18Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Tools to train synthesis prediction models☆28Updated last year
- ☆36Updated 6 months ago