LoQI: Low Energy QM Informed Conformer Generation
☆70Oct 10, 2026Updated 3 weeks ago
Alternatives and similar repositories for LoQI
Users that are interested in LoQI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Megalodon☆25Jul 22, 2025Updated last year
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 6 months ago
- ☆20Jan 31, 2021Updated 5 years ago
- ☆13Jul 14, 2025Updated last year
- Discriminator for Model Docking☆11Dec 20, 2024Updated 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.
- ☆40Feb 20, 2026Updated 8 months ago
- ☆20Sep 14, 2022Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆49Sep 27, 2025Updated last year
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- ☆24Aug 23, 2026Updated 2 months ago
- Evaluating how well agents use computational chemistry tools through MCP☆13Oct 18, 2025Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 11 months ago
- Torch implementation of https://github.com/grimme-lab/g-xtb/☆13Aug 25, 2025Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 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.
- Curate datasets with ease.☆32Sep 19, 2024Updated 2 years ago
- Fast, memory-efficient Butina clustering and dataset splitting for chemical fingerprints☆12Jun 4, 2026Updated 4 months ago
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 8 years ago
- Scalable 2D GNN framework for molecular property prediction☆13Feb 4, 2026Updated 8 months ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Oct 16, 2026Updated 2 weeks ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated last month
- Language models for drug discovery using torchrl☆124Sep 30, 2026Updated last month
- 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.
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆21Oct 23, 2026Updated last week
- The official repository of Uni-pKa☆114Apr 1, 2025Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- ☆164Sep 24, 2026Updated last month
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆14Feb 1, 2025Updated last year
- equivariant NMR prediction☆20Sep 16, 2026Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 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.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Updated this week
- Fast and Transferable MLIP Implicit Solvation☆20Oct 14, 2026Updated 2 weeks ago
- 3D ligand-based pharmacophore modeling☆57Apr 18, 2026Updated 6 months ago
- ☆54Jan 17, 2026Updated 9 months ago
- An easy (and fast) API for popular 3D molecular datasets!☆50May 3, 2026Updated 5 months ago
- Simple, lightweight package for genetic algorithms on molecules☆71Nov 3, 2024Updated last year
- The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOST…☆27Updated this week