☆12Aug 18, 2026Updated 2 months ago
Alternatives and similar repositories for pKaLearn
Users that are interested in pKaLearn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆32Jul 27, 2026Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- ☆28Jan 9, 2024Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 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.
- ☆38Mar 8, 2024Updated 2 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆26Dec 24, 2025Updated 10 months ago
- An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.☆21Jun 12, 2025Updated last year
- Fast, open RMSD_n crystal-packing similarity for molecular crystals (OXtalign)☆23Sep 18, 2026Updated last month
- The graph-convolutional neural network for pka prediction☆105Jan 11, 2024Updated 2 years ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 2 months ago
- protein domain-level embedding via DCT for similarity search☆10Oct 3, 2024Updated 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.
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated last year
- Monroe: A Molecular Foundation Model for In-Context Probabilistic Inference☆15Updated this week
- ☆26Dec 4, 2019Updated 6 years ago
- Features Engineering Made Easy☆15Apr 23, 2026Updated 6 months ago
- Automatically prepare structures from the PDB for molecular dynamics simulation☆14Updated this week
- A Multi-Task Generative model for Structure-Based Drug Design☆72Oct 12, 2026Updated last week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 4 years ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆12Jan 21, 2019Updated 7 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 7 months 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.
- New implementation of `Topology.from_pdb`☆12Oct 5, 2026Updated 2 weeks ago
- ☆78Aug 3, 2023Updated 3 years ago
- Sample-specific CircRNA Viewer☆12Aug 15, 2018Updated 8 years ago
- zjut master thesis☆11Mar 15, 2024Updated 2 years ago
- Distribution package for BaNDyT: Bayesian Network Analysis of Dynamic Trajectories☆11Mar 30, 2026Updated 6 months ago
- Benchmarks for OpenFF protein force fields☆11Oct 15, 2026Updated last week
- Dihedral scanner with wavefront propagation☆38May 3, 2025Updated last year
- A common units module for the OpenFF software stack☆10Updated this week
- Modelling RBP binding preferences to predict RPB binding sites☆11Aug 11, 2023Updated 3 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.
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated last year
- ☆86Jan 8, 2024Updated 2 years ago
- An accurate and universal protein-small molecule batch docking solution using Autodock Vina☆16Updated this week
- Protein-ligand unified metrics benchmark (PLUMB): dataset to benchmark force field and free energy methods☆12Aug 13, 2026Updated 2 months ago
- Molecular fragments and inorganic ligands for rapidly building structures☆11Updated this week
- Optimize classical force field parameters against reference data☆12Updated this week