datamol-io / molfeatLinks
molfeat - the hub for all your molecular featurizers
☆220Updated 7 months ago
Alternatives and similar repositories for molfeat
Users that are interested in molfeat are comparing it to the libraries listed below
Sorting:
- A single model for all your molecular design tasks☆163Updated 4 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆191Updated 3 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆211Updated last week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆202Updated 11 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆218Updated 3 months ago
- scikit-learn classes for molecular vectorization using RDKit☆198Updated 2 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆244Updated 2 years ago
- Foster the development of impactful AI models in drug discovery.☆138Updated 4 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆273Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆269Updated 7 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆154Updated 2 years ago
- Some useful RDKit functions☆213Updated last week
- Explainer for black box models that predict molecule properties☆343Updated 8 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Updated 2 years ago
- CReM: chemically reasonable mutations framework☆259Updated last month
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆212Updated last year
- Simple package for fast molecular similarity searches☆160Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆185Updated this week
- Scoring of shape and ESP similarity with RDKit☆233Updated 5 months ago
- A foundational package for molecular predictive modelling☆94Updated last year
- ChEMBL database structure pipelines☆229Updated last month
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆177Updated 3 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆204Updated 11 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆252Updated 4 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆231Updated last month
- Protein Ligand INteraction Dataset and Evaluation Resource☆268Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Updated this week
- ☆231Updated last month
- 3D molecular fingerprints☆140Updated 11 months ago
- ☆99Updated last year