mqcomplab / bitbirchLinks
BitBIRCH clustering algorithm
☆115Updated 2 months ago
Alternatives and similar repositories for bitbirch
Users that are interested in bitbirch are comparing it to the libraries listed below
Sorting:
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- ☆91Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last week
- Open-source tool to generate 3D-ready small molecules for virtual screening☆73Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- Thompson Sampling☆78Updated 7 months ago
- ☆98Updated last year
- Mordred port in cpp☆50Updated 9 months ago
- ☆62Updated 9 months ago
- The public versio☆74Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated last month
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- The Chemical Data Processing Toolkit☆106Updated last week
- Kinase-focused fragment library☆67Updated last month
- ☆68Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆80Updated 2 years ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- ☆77Updated 2 years ago
- ☆52Updated 3 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated 2 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆63Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Benchmark set for relative free energy calculations.☆117Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated last week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆78Updated 11 months ago
- Creating machine learning algorithms from scratch☆18Updated 8 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆47Updated last month