Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
☆79Dec 13, 2025Updated 7 months ago
Alternatives and similar repositories for dimorphite_dl
Users that are interested in dimorphite_dl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Open-source tool to generate 3D-ready small molecules for virtual screening☆85Nov 18, 2025Updated 8 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- The official repository of Uni-pKa☆112Apr 1, 2025Updated last year
- ☆15Mar 6, 2024Updated 2 years ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆56Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Updated this week
- ☆18May 1, 2026Updated 2 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆87Jan 8, 2025Updated last year
- Adding hydrogens to molecular models☆64Nov 24, 2025Updated 7 months ago
- The Open Free Energy toolkit☆310Updated this week
- Machine Learning model for molecular micro-pKa prediction☆52Sep 28, 2024Updated last year
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆62Mar 30, 2026Updated 3 months ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆28Feb 24, 2026Updated 4 months ago
- 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.
- EnsembleFlex - Flexibility Analysis of Structure Ensembles☆19Sep 10, 2025Updated 10 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆67Jun 30, 2026Updated 3 weeks ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆76May 20, 2026Updated 2 months ago
- ☆67Jun 27, 2025Updated last year
- Reduce - tool for adding and correcting hydrogens in PDB files☆183Jan 5, 2026Updated 6 months ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- Boltz with restraint-guided inference☆19Updated this week
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆265Jul 9, 2026Updated last week
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆254Sep 29, 2025Updated 9 months ago
- Simple protein-ligand complex simulation with OpenMM☆95Sep 6, 2023Updated 2 years ago
- ☆15Dec 25, 2025Updated 6 months ago
- PoseX: A Molecular Docking Benchmark☆82Mar 23, 2026Updated 3 months ago
- GPU-accelerated molecular docking software: Uni-Dock 2☆54Updated this week
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jul 6, 2026Updated 2 weeks ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 5 months ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 5 months ago
- ☆28Jan 9, 2024Updated 2 years ago
- 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.
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 5 months ago
- ☆59Jan 19, 2026Updated 6 months ago
- The public versio☆107Jun 26, 2023Updated 3 years ago
- Let LLM run your MDs.☆263Sep 18, 2025Updated 10 months ago
- ☆54Jan 17, 2026Updated 6 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆333Oct 6, 2025Updated 9 months ago
- An open library to work with pharmacophores.☆52Jul 6, 2023Updated 3 years ago