polaris-hub / polaris
Foster the development of impactful AI models in drug discovery.
☆118Updated last week
Alternatives and similar repositories for polaris:
Users that are interested in polaris are comparing it to the libraries listed below
- A foundational package for molecular predictive modelling☆91Updated 4 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆104Updated 3 months ago
- A single model for all your molecular design tasks☆107Updated 3 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆170Updated this week
- Protein Ligand INteraction Dataset and Evaluation Resource☆206Updated 3 weeks ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆129Updated 5 months ago
- ☆82Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆165Updated this week
- The MinHashed Atom Pair fingerprint of radius 2☆112Updated last year
- molfeat - the hub for all your molecular featurizers☆198Updated 3 months ago
- Some useful RDKit functions☆155Updated 2 months ago
- Plausibility checks for generated molecule poses.☆263Updated last week
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆98Updated this week
- Dataset and package for working with protein-protein interactions in 3D☆90Updated last month
- Joint embedding of protein sequence and structure with discrete and continuous compressions of protein folding model latent spaces. http:…☆110Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆162Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆136Updated last year
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆88Updated 3 months ago
- Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation☆120Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆179Updated 3 weeks ago
- ☆73Updated 6 months ago
- Simple, lightweight package for genetic algorithms on molecules☆51Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆184Updated last month
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆136Updated last month
- COATI: multi-modal contrastive pre-training for representing and traversing chemical space☆110Updated 11 months ago
- ☆197Updated 6 months ago
- Generative modeling of molecular dynamics trajectories☆145Updated 4 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆227Updated 10 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆167Updated 7 months ago
- Scoring of shape and ESP similarity with RDKit☆211Updated last year