Automagically resolve the best structure for molecules across several databases from identifiers
☆43Feb 24, 2026Updated last month
Alternatives and similar repositories for molecule-resolver
Users that are interested in molecule-resolver are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆24Jan 21, 2026Updated 2 months ago
- ☆20Feb 13, 2026Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆59Dec 12, 2025Updated 3 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 6 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of in…☆13Jul 12, 2023Updated 2 years ago
- ☆101Feb 13, 2026Updated last month
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- Robust Molecular Structure Recognition with Image-to-Graph Generation☆284Jan 9, 2025Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆30Apr 9, 2025Updated last year
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆55Sep 3, 2024Updated last year
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Jun 17, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆13Jun 9, 2021Updated 4 years ago
- repository for Group-contribution based Graph neural Networks☆19Mar 27, 2026Updated 2 weeks ago
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 8 months ago
- ☆21Mar 14, 2023Updated 3 years ago
- ☆17Mar 14, 2025Updated last year
- rdkit scripts making life easier☆78Mar 18, 2026Updated 3 weeks ago
- A Benchmark Implementation of COSMO-SAC☆75Jun 18, 2025Updated 9 months ago
- ☆105Dec 10, 2025Updated 4 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 6 months ago
- ☆15Dec 31, 2024Updated last year
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆16Mar 14, 2025Updated last year
- The graph-convolutional neural network for pka prediction☆95Jan 11, 2024Updated 2 years ago
- Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-paramete…☆273Updated this week
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 11 months ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Deep learning for compound price prediction☆19Aug 22, 2024Updated last year
- Diffusion-based molecule conformer generation☆46Apr 22, 2024Updated last year
- ☆13Nov 26, 2024Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆218Updated this week
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆72Jan 8, 2023Updated 3 years ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆18Jan 11, 2022Updated 4 years ago
- Alchemical mutation scoring map☆10May 19, 2024Updated last year