Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
☆37Jun 16, 2026Updated last month
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☆36Aug 7, 2026Updated last week
- ☆14Oct 16, 2022Updated 3 years ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆30Aug 13, 2024Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated 2 weeks ago
- Introduction to cyclic peptide simulations and our group's protocols.☆18Sep 21, 2023Updated 2 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.
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated 9 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆346Jun 16, 2026Updated last month
- Website documentation for the VeloxChem program.☆18Jul 9, 2026Updated last month
- for Quantum Crystallography☆30Updated this week
- Target prediction☆14May 8, 2020Updated 6 years ago
- Plots absorption spectra from from ORCA output files☆21May 10, 2026Updated 3 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Semiempirical Extended Tight-Binding Program Package☆829Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆32Oct 19, 2023Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 3 years ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- blend molecules!☆44Oct 13, 2025Updated 10 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆54Jun 25, 2026Updated last month
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- Computational chemistry with free and open source software☆19Feb 2, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Jul 31, 2026Updated 2 weeks ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A simple X11 molecular viewer☆25Mar 22, 2026Updated 4 months ago
- python API for rowan☆21Updated this week
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- A wrapper to run xtb inside Gaussian.☆30Aug 18, 2020Updated 5 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- automated reaction profile generation☆209Mar 10, 2026Updated 5 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆119Nov 4, 2025Updated 9 months 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.
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 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
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 4 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Official Repository of the Optados code☆25Nov 14, 2025Updated 9 months ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆14Oct 21, 2024Updated last year
- sTDA-xTB Hamiltonian for ground state☆23Updated this week