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☆111Apr 1, 2025Updated last year
- ☆15Mar 6, 2024Updated 2 years ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆55Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆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
- The Open Free Energy toolkit☆310Updated this week
- Adding hydrogens to molecular models☆64Nov 24, 2025Updated 7 months ago
- 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
- EnsembleFlex - Flexibility Analysis of Structure Ensembles☆19Sep 10, 2025Updated 10 months 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.
- 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☆182Jan 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 protein-ligand complex simulation with OpenMM☆95Sep 6, 2023Updated 2 years 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.
- ☆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
- MOPAC wrapper providing the PM6-ML correction☆23Mar 23, 2026Updated 3 months ago
- ☆28Jan 9, 2024Updated 2 years ago
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 5 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆58Jan 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
- An open library to work with pharmacophores.☆52Jul 6, 2023Updated 3 years ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆333Oct 6, 2025Updated 9 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 9 months ago