mqcomplab / iSIMLinks
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.
☆59Updated 3 weeks ago
Alternatives and similar repositories for iSIM
Users that are interested in iSIM are comparing it to the libraries listed below
Sorting:
- BitBIRCH clustering algorithm☆115Updated last month
- Mordred port in cpp☆50Updated 9 months ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Thompson Sampling☆78Updated 6 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- ☆91Updated last year
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- ☆77Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 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.☆57Updated 8 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆65Updated 4 years ago
- ☆35Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- ☆51Updated 2 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- Creating machine learning algorithms from scratch☆18Updated 7 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- ☆55Updated 2 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆95Updated last week
- ☆60Updated 8 months ago
- Experiments for the method comparison paper.☆35Updated 2 months ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- Accurate prediction of protein pKa with representation learning☆46Updated 9 months ago
- ☆47Updated 5 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated 2 weeks ago
- ☆68Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year