energetic sorting of conformer rotamer ensembles
☆11Sep 12, 2022Updated 4 years ago
Alternatives and similar repositories for enso
Users that are interested in enso are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆36Sep 24, 2026Updated last month
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated 2 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆38Sep 23, 2026Updated last month
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆30Aug 19, 2026Updated 2 months ago
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated 3 months ago
- 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.
- Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. Th…☆20Feb 20, 2021Updated 5 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Sep 28, 2026Updated last month
- Syntax highlighting for Orca input files in vim☆16Aug 29, 2022Updated 4 years ago
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- Modular computation tool chain library☆23Oct 20, 2026Updated last week
- Quantum mechanic mass spectrometry calculation program☆51Aug 1, 2025Updated last year
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆49Nov 2, 2021Updated 5 years ago
- Semiempirical Extended Tight-Binding Program Package☆877Updated this week
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Jan 20, 2025Updated 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.
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆59Aug 14, 2026Updated 2 months ago
- Bits and bobs for Stack Exchange☆11Jul 6, 2019Updated 7 years ago
- LED Analysis Wizard☆11Mar 20, 2026Updated 7 months ago
- Molecular Orbital PACkage☆186Aug 10, 2026Updated 2 months ago
- Transformer language model (GPT-2) with sentencepiece tokenizer☆10Oct 15, 2019Updated 7 years ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆361Jun 16, 2026Updated 4 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆31Feb 6, 2025Updated last year
- Project Molten is the precurssor to Project Deliquesces. The goal is to be able to predict the melting point of a given molecule. The mod…☆11May 11, 2019Updated 7 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 5, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- ☆88Oct 9, 2025Updated last year
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- FortranCL: a Fortran 90 interface for OpenCL☆11Jun 27, 2024Updated 2 years ago
- CHPC's Lmod setup☆10Jan 24, 2024Updated 2 years ago
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- Documentation repository for the Fortran package manager (fpm)☆45Aug 9, 2026Updated 2 months ago
- Resources for teaching quantum chemistry courses in Bonn☆43Jul 20, 2026Updated 3 months ago
- Molecular visualizer for marimo notebooks☆16Sep 3, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Auxiliary tools for automated atomistic and coarse-grained molecular dynamics simulations using gromacs☆11Apr 23, 2021Updated 5 years ago
- Bondorder and formal charge determination for molecules☆10Jan 16, 2022Updated 4 years ago
- Computes apparent pKa values from QM dat☆10May 13, 2017Updated 9 years ago
- Interface declarations for basic linear algebra subprograms☆12Jun 7, 2024Updated 2 years ago
- Configuration files to configure/compile Abinit☆10Jan 25, 2026Updated 9 months ago
- Course materials for "Building a Robot Judge: Data Science for the Law", Spring 2019☆11Feb 20, 2020Updated 6 years ago
- Course materials for "Sequencing Legal DNA: NLP for Law and Political Economy", to be taught at ETH February-May 2020☆15Aug 18, 2021Updated 5 years ago