coleygroup / molpalLinks
active learning for accelerated high-throughput virtual screening
☆184Updated last year
Alternatives and similar repositories for molpal
Users that are interested in molpal 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
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last month
- Scoring of shape and ESP similarity with RDKit☆218Updated 3 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
- A package to identify matched molecular pairs and use them to predict property changes.☆236Updated last month
- Some useful RDKit functions☆185Updated last week
- CReM: chemically reasonable mutations framework☆237Updated this week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- ChEMBL database structure pipelines☆207Updated 9 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆260Updated 7 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆144Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 10 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- ☆165Updated 3 years ago
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- A python package for chemical space visualization.☆145Updated 6 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆314Updated 3 weeks ago
- ☆126Updated 2 years ago
- Plausibility checks for generated molecule poses.☆289Updated 3 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆421Updated this week
- RDKit related blog posts, notebooks, and data.☆140Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆185Updated 10 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆179Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 5 months ago
- add-on to plotly which show molecule images on mouseover!☆253Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆191Updated 2 weeks ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆154Updated 8 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆223Updated this week