Similarity pruning engine for conformational ensembles
☆23Apr 28, 2026Updated 4 months ago
Alternatives and similar repositories for prism_pruner
Users that are interested in prism_pruner are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 4 months ago
- A python package for efficient conformer sampling for transition states☆30Updated this week
- Public FSM implementation with support for ML-based potential energy surfaces☆17Updated this week
- ☆93Sep 4, 2026Updated 2 weeks ago
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆21Jul 19, 2026Updated 2 months 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.
- ☆81Dec 15, 2025Updated 9 months ago
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated 11 months ago
- molecular point group symmetry lib☆21May 25, 2026Updated 3 months ago
- Python package for automated transition metal complex conformer generation☆25Dec 4, 2025Updated 9 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆210May 14, 2026Updated 4 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆62Updated this week
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆49Jun 29, 2026Updated 2 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- ☆14Oct 16, 2022Updated 3 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.
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 9 months ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆56Apr 30, 2025Updated last year
- ☆35Updated this week
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆31Jul 12, 2026Updated 2 months ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 3 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆46Mar 13, 2023Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 3 months ago
- Selection language for RDKit☆17Mar 20, 2026Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Cookiecutter for setting up python projects with pixi that just work☆36Updated this week
- protein folding app running on modal☆39May 30, 2026Updated 3 months ago
- AI-augmented R-group exploration in medicinal chemistry☆21Sep 25, 2024Updated last year
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated last month
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆25Apr 6, 2024Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆24Jul 12, 2026Updated 2 months ago
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- A graph-based workflow manager for computational chemistry pipelines☆85Feb 18, 2026Updated 7 months ago
- A fragment-based molecular assembly toolkit☆52Aug 17, 2026Updated last month
- 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.
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆60Updated this week
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- Publication-quality molecular graphics.☆608Aug 13, 2026Updated last month
- ☆25May 8, 2026Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆143Updated this week
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆29May 22, 2026Updated 3 months ago
- A Python tool for automated identification and topological analysis (QTAIM) of Critical Points at the interface between molecular fragmen…☆23Mar 25, 2026Updated 5 months ago