NVIDIA / cheminformaticsLinks
Facilitates searching, screening, and organizing large chemical databases
☆166Updated last year
Alternatives and similar repositories for cheminformatics
Users that are interested in cheminformatics are comparing it to the libraries listed below
Sorting:
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆182Updated 3 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆223Updated last week
- CReM: chemically reasonable mutations framework☆237Updated last week
- ChEMBL database structure pipelines☆207Updated 9 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆424Updated last week
- molfeat - the hub for all your molecular featurizers☆210Updated last month
- active learning for accelerated high-throughput virtual screening☆184Updated last year
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆151Updated this week
- A foundational package for molecular predictive modelling☆96Updated 8 months ago
- Some useful RDKit functions☆189Updated last week
- add-on to plotly which show molecule images on mouseover!☆253Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated last year
- Interactive molecule viewer for 2D structures☆219Updated last year
- ☆355Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆236Updated last month
- A curated list of resources for machine learning for small-molecule drug discovery☆222Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆260Updated 8 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆218Updated 3 months ago
- Explainer for black box models that predict molecule properties☆333Updated last month
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆181Updated 8 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 5 months ago
- Simple package for fast molecular similarity searches☆132Updated last month
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆301Updated last year
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆164Updated 2 years ago
- A deep learning model for small molecule drug discovery and cheminformatics based on SMILES☆166Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago