Collection of data sets of molecules for a validation of properties inference
☆117Jun 18, 2018Updated 7 years ago
Alternatives and similar repositories for Molecules_Dataset_Collection
Users that are interested in Molecules_Dataset_Collection are comparing it to the libraries listed below
Sorting:
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆17Dec 27, 2017Updated 8 years ago
- Container-based installation of pymol, with interaction through the browser via Jupyter notebook☆20May 22, 2019Updated 6 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated this week
- ☆13Jun 9, 2021Updated 4 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆71Jan 22, 2026Updated last month
- ☆21Mar 14, 2023Updated 2 years ago
- FragIt main repository☆26Apr 11, 2025Updated 10 months ago
- Interactive molecule viewer for 2D structures☆249Dec 27, 2025Updated 2 months ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 8 months ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- ☆16Oct 29, 2025Updated 4 months ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Jul 17, 2023Updated 2 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Jun 22, 2021Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 4 years ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- organic chemistry reaction prediction using NMT with Attention☆54Nov 7, 2018Updated 7 years ago
- ☆11Apr 22, 2024Updated last year
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- ☆10Sep 25, 2019Updated 6 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- Downloads USPTO patents and finds molecules related to keyword queries☆69Dec 8, 2023Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Feb 11, 2026Updated 3 weeks ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆126Jul 23, 2023Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆61Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆158Feb 17, 2026Updated 2 weeks ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- psi4+RDKit☆106May 13, 2025Updated 9 months ago