Energy minimization post-processing used in PoseBusters
☆14Apr 4, 2025Updated last year
Alternatives and similar repositories for posebusters_em
Users that are interested in posebusters_em are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14May 15, 2024Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆40Feb 20, 2026Updated 5 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.
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆15Jan 21, 2026Updated 6 months ago
- ☆12May 3, 2025Updated last year
- Alchemical mutation scoring map☆11May 19, 2024Updated 2 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆12Oct 2, 2025Updated 9 months ago
- A Python 3 script for cleaning up the PDB file☆11Dec 20, 2017Updated 8 years ago
- A thin wrapper around ProteinMPNN for convenient sampling without having to write out or consume files☆13Apr 29, 2024Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆12Oct 9, 2024Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated last year
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- Plausibility checks for generated molecule poses.☆389Mar 7, 2026Updated 4 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- Shiny Web Application for Drug Target Identification with Large-Scale Public Binding Affinities Data☆12Sep 19, 2024Updated last year
- ☆12Oct 14, 2023Updated 2 years ago
- Openfold inference architecture for Amazon EKS☆11Oct 1, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆70Feb 21, 2024Updated 2 years ago
- Clusters protein chains based on CA distance difference☆18Updated this week
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- ☆75Jul 13, 2025Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 8 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- 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.
- Database of Interacting Protein Structures (DIPS)☆106Jan 26, 2024Updated 2 years ago
- Container-based installation of pymol, with interaction through the browser via Jupyter notebook☆20May 22, 2019Updated 7 years ago
- Code used to mine surfaces.☆35Feb 23, 2025Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated 10 months ago
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆27Apr 25, 2026Updated 2 months ago
- ☆17Feb 8, 2024Updated 2 years ago