TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding poses precisely in an automated way. It is thought as a tool to explore complex multimolecular conformational space fast and systematically, and yield a series of starting points for higher-level calculations.
☆14Jan 6, 2025Updated last year
Alternatives and similar repositories for TSCoDe
Users that are interested in TSCoDe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- Simple tool to convert Agilent, Bruker and Varian FID files to sound.☆17May 6, 2020Updated 6 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 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.
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated last year
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆36May 11, 2026Updated 2 months ago
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated 2 months ago
- Automated Complex Generator☆15Dec 16, 2024Updated last year
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- 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.
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆80Dec 15, 2025Updated 7 months ago
- ☆22Jan 25, 2023Updated 3 years ago
- Scripts to interface TorchANI NNP with NAMD☆33Apr 28, 2026Updated 2 months ago
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 6 months ago
- kinetic isotope effect prediction with Gaussian☆17Jun 17, 2026Updated last month
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 2 months ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆23Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 2 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.
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- coding bobby's website's source code's repo☆14May 30, 2025Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆28Jul 4, 2026Updated 2 weeks ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated this week
- Python-based library for working with computational chemistry files☆22Oct 29, 2025Updated 8 months ago
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆27May 22, 2026Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆200May 14, 2026Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆135Updated this week
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- 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.
- Convert Gaussian optimization output (.log) file to xyz or gjf file☆16Nov 30, 2017Updated 8 years ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆24Apr 15, 2025Updated last year
- ☆32Updated this week
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 3 months ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 5 months ago
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆30Jun 4, 2018Updated 8 years ago
- VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…☆60Updated this week