mqcomplab / bitbirchLinks
BitBIRCH clustering algorithm
☆89Updated last month
Alternatives and similar repositories for bitbirch
Users that are interested in bitbirch are comparing it to the libraries listed below
Sorting:
- ☆81Updated 10 months ago
- ☆89Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆56Updated this week
- Thompson Sampling☆69Updated 2 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆33Updated last week
- ☆51Updated 3 months ago
- The public versio☆59Updated 2 years ago
- ☆65Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- ☆40Updated this week
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- Mordred port in cpp☆50Updated 4 months ago
- Creating machine learning algorithms from scratch☆18Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 8 months ago
- Kinase-focused fragment library☆65Updated this week
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆29Updated last week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆48Updated 2 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- MDANCE is a flexible n-ary clustering package for all applications.☆69Updated 3 weeks ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆67Updated 6 months ago
- ☆56Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆42Updated 9 months ago
- ☆76Updated last year
- The official repository of Uni-pKa☆63Updated 3 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 4 months ago
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- ☆52Updated last week
- Pipeline converting PDB files to docking-ready PDBQT format☆19Updated 2 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago