coleygroup / molpalLinks
active learning for accelerated high-throughput virtual screening
☆201Updated last year
Alternatives and similar repositories for molpal
Users that are interested in molpal are comparing it to the libraries listed below
Sorting:
- CReM: chemically reasonable mutations framework☆261Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆155Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆193Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated 2 weeks ago
- Some useful RDKit functions☆215Updated 3 weeks ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆199Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Updated 2 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆272Updated last week
- RDKit related blog posts, notebooks, and data.☆152Updated last week
- ☆174Updated 3 years ago
- Python wrapper for the IBM RXN for Chemistry API☆234Updated last month
- Molecule Validation and Standardization☆180Updated 5 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Updated 2 years ago
- ChEMBL database structure pipelines☆229Updated 2 months ago
- A python package for chemical space visualization.☆150Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆213Updated last week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆203Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆214Updated last year
- De Novo Drug Design with RNNs and Transformers☆165Updated 2 weeks ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆135Updated 3 years ago
- Simple package for fast molecular similarity searches☆161Updated 2 weeks ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆352Updated 6 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Updated last week
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆245Updated 2 years ago
- ☆135Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆182Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆200Updated 3 months ago