datamol-io / safeLinks
A single model for all your molecular design tasks
☆150Updated last month
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…☆199Updated last month
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆203Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆117Updated last month
- A Python package for processing molecules with RDKit in scikit-learn☆207Updated last week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆194Updated 8 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 9 months ago
- molfeat - the hub for all your molecular featurizers☆218Updated 4 months ago
- Trained caffe models☆95Updated 2 years ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆170Updated 2 months ago
- ☆218Updated last year
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆191Updated this week
- ☆95Updated last year
- Foster the development of impactful AI models in drug discovery.☆138Updated 2 months ago
- ☆169Updated 3 years ago
- Pose checks for 3D Structure-based Drug Design methods☆91Updated 11 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆149Updated 2 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆103Updated 10 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆181Updated 5 months ago
- A foundational package for molecular predictive modelling☆94Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆254Updated 4 months ago
- Package for Retrosynthetic Planning☆165Updated last week
- Generative modeling of molecular dynamics trajectories☆174Updated 6 months ago
- Simple package for fast molecular similarity searches☆154Updated last month
- De Novo Drug Design with RNNs and Transformers☆153Updated last week
- COATI: multi-modal contrastive pre-training for representing and traversing chemical space☆112Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆128Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆130Updated last year
- Scoring of shape and ESP similarity with RDKit☆227Updated 2 months ago