openochem / openochemLinks
☆19Updated last week
Alternatives and similar repositories for openochem
Users that are interested in openochem are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- ☆35Updated last year
- ☆77Updated 2 years ago
- Mordred port in cpp☆50Updated 9 months ago
- Experiments for the method comparison paper.☆35Updated 2 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 9 months ago
- Creating machine learning algorithms from scratch☆18Updated 7 months ago
- ☆31Updated 5 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Updated 9 months ago
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆19Updated 8 months ago
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- ☆65Updated 4 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated 4 months ago
- Thompson Sampling☆78Updated 7 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year
- ☆97Updated last year
- Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆12Updated 3 years ago
- BitBIRCH clustering algorithm☆115Updated last month
- ☆40Updated 3 years ago
- ☆62Updated 8 months ago
- ☆91Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 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.☆58Updated 8 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month