datamol-io / safeLinks
A single model for all your molecular design tasks
☆120Updated 6 months ago
Alternatives and similar repositories for safe
Users that are interested in safe are comparing it to the libraries listed below
Sorting:
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆186Updated 2 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆179Updated 10 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated 2 weeks ago
- ☆88Updated last year
- molfeat - the hub for all your molecular featurizers☆209Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆143Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆192Updated 2 weeks ago
- Multi-domain Distribution Learning for De Novo Drug Design☆87Updated 2 months ago
- Trained caffe models☆89Updated last year
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆64Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆158Updated 2 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆167Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆151Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆223Updated last month
- Implementations of different GNNs from scratch for chemists☆135Updated 2 weeks ago
- Some useful RDKit functions☆183Updated 3 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 4 months ago
- Scoring of shape and ESP similarity with RDKit☆216Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆235Updated 2 weeks ago
- Pose checks for 3D Structure-based Drug Design methods☆81Updated 7 months ago
- Foster the development of impactful AI models in drug discovery.☆128Updated this week
- ☆97Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- QSARtuna: QSAR model building with the optuna framework☆125Updated 7 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆91Updated 6 months ago