coleygroup / molpal
active learning for accelerated high-throughput virtual screening
☆172Updated 8 months ago
Alternatives and similar repositories for molpal:
Users that are interested in molpal are comparing it to the libraries listed below
- CReM: chemically reasonable mutations framework☆215Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆155Updated 6 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆164Updated last week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆171Updated 3 years ago
- Some useful RDKit functions☆154Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆175Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆209Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆221Updated last month
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated last year
- ChEMBL database structure pipelines☆197Updated 5 months ago
- ☆121Updated 2 years ago
- Plausibility checks for generated molecule poses.☆251Updated 2 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆383Updated last week
- A python package for chemical space visualization.☆136Updated last month
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆174Updated this week
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 6 months ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- RDKit related blog posts, notebooks, and data.☆126Updated 2 weeks ago
- ☆158Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆113Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆210Updated 2 weeks ago
- Python for chemoinformatics☆109Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆133Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆183Updated 3 weeks ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆163Updated 2 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…☆167Updated 3 years ago
- Python wrapper for the IBM RXN for Chemistry API☆185Updated 8 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆164Updated this week
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆147Updated 4 months ago