Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
☆38Jun 16, 2026Updated 3 months ago
Alternatives and similar repositories for crest
Users that are interested in crest are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆37Sep 23, 2026Updated 3 weeks ago
- ☆14Oct 16, 2022Updated 3 years ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆33Aug 13, 2024Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated 2 months ago
- Introduction to cyclic peptide simulations and our group's protocols.☆17Sep 21, 2023Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated 11 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆355Jun 16, 2026Updated 3 months ago
- Website documentation for the VeloxChem program.☆18Oct 7, 2026Updated last week
- for Quantum Crystallography☆32Oct 7, 2026Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆58Aug 14, 2026Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated 2 months ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Plots absorption spectra from from ORCA output files☆21May 10, 2026Updated 5 months ago
- Semiempirical Extended Tight-Binding Program Package☆850Updated this week
- 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.
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆32Oct 19, 2023Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- ☆16Apr 10, 2019Updated 7 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆125Nov 4, 2025Updated 11 months ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- blend molecules!☆45Oct 13, 2025Updated last year
- 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.
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated 3 weeks ago
- Computational chemistry with free and open source software☆20Feb 2, 2022Updated 4 years ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Jul 31, 2026Updated 2 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A simple X11 molecular viewer☆24Sep 15, 2026Updated 3 weeks ago
- Rowan Python SDK☆22Oct 6, 2026Updated last week
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- A wrapper to run xtb inside Gaussian.☆30Aug 18, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆25Apr 6, 2024Updated 2 years ago
- automated reaction profile generation☆215Mar 10, 2026Updated 7 months ago
- Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.☆87May 8, 2021Updated 5 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Tool to convert '.com' Gaussian files into files supported by 3D rendering programs, such as Blender, Maya, and others.☆17Aug 21, 2026Updated last month
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 6 months ago