☆42Jun 17, 2026Updated 3 weeks ago
Alternatives and similar repositories for openCOSMO-RS_conformer_pipeline
Users that are interested in openCOSMO-RS_conformer_pipeline are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- ☆111Apr 24, 2026Updated 2 months ago
- ☆24Jun 9, 2026Updated last month
- A Benchmark Implementation of COSMO-SAC☆82Updated this week
- LVPP sigma-profile database☆78Jun 18, 2026Updated 3 weeks ago
- AI Agents on 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.
- ☆14May 9, 2024Updated 2 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Deep eutectic solvent force field parameters (OPLS-DES)☆16Jul 28, 2022Updated 3 years ago
- ☆13Jun 9, 2021Updated 5 years ago
- Pytherm: An open-source scientific tool for thermodynamic modeling☆23Feb 12, 2026Updated 4 months ago
- notebook repository☆13Jan 17, 2022Updated 4 years ago
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆57Sep 3, 2024Updated last year
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆25Jan 21, 2026Updated 5 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Julia interface to Thermo (github.com/CalebBell/thermo), a Python library for thermodynamics☆16Jun 10, 2026Updated 3 weeks ago
- ☆24Dec 15, 2025Updated 6 months ago
- Small algorithm for getting Antoine's coefficient to calculate vapor pressure from NIST web book.☆12May 30, 2021Updated 5 years ago
- A short course designed to introduce key concepts in computational thermodynamics to chemical engineers☆33May 22, 2026Updated last month
- Code to build a probabilistic predictive model for HSP☆40Mar 10, 2022Updated 4 years ago
- ☆108Dec 10, 2025Updated 6 months ago
- ☆46Dec 10, 2025Updated 6 months ago
- A python module for manipulating cartesian and internal coordinates.☆88Updated this week
- An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The pro…☆30Apr 10, 2017Updated 9 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- The Pitzer model for chemical activities and equilibria in aqueous solutions in Python☆18Apr 29, 2026Updated 2 months ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆47Jun 16, 2026Updated 3 weeks ago
- Python Library for Automating Molecular Simulations☆91Updated this week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 9 months ago
- A purely functional cheminformatics toolkit written in Scala☆16Jun 7, 2013Updated 13 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆21Updated this week
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆35Sep 3, 2024Updated last year
- AI Agents on 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 Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆34Jul 1, 2026Updated last week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- python code for the JUAMI potentiostat☆11Jun 21, 2026Updated 2 weeks ago
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- A highly efficient, flexible, and accurate implementation of thermodynamic EOS powered by automatic differentiation☆82Jun 23, 2026Updated 2 weeks ago
- Python library to determine the point group of molecular geometries☆14May 22, 2025Updated last year