dptech-corp / Uni-pKaLinks
The official repository of Uni-pKa
☆82Updated 6 months ago
Alternatives and similar repositories for Uni-pKa
Users that are interested in Uni-pKa are comparing it to the libraries listed below
Sorting:
- The graph-convolutional neural network for pka prediction☆89Updated last year
- The public versio☆67Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆48Updated 2 months ago
- ☆76Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Thompson Sampling☆76Updated 5 months ago
- BitBIRCH clustering algorithm☆111Updated 3 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆130Updated 3 weeks ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆42Updated last week
- ☆88Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆95Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆79Updated last month
- Mordred port in cpp☆50Updated 7 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 7 months ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆68Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 7 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆54Updated 6 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆79Updated 3 weeks ago
- ☆58Updated 2 years ago
- Kinase-focused fragment library☆66Updated last week
- Simple protein-ligand complex simulation with OpenMM☆90Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 4 months ago
- pythonic interface to virtual screening software☆91Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆56Updated 5 months ago
- Benchmark set for relative free energy calculations.☆116Updated last year