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.
☆53Updated 3 months 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☆102Updated 2 weeks ago
- Mordred port in cpp☆50Updated 7 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- ☆46Updated 2 weeks ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆66Updated last month
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆47Updated last month
- Thompson Sampling☆76Updated 4 months ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆51Updated 6 months ago
- ☆35Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆64Updated 4 years ago
- ☆67Updated 2 years ago
- ☆76Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated last week
- ☆88Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 7 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 10 months ago
- The public versio☆64Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- ☆58Updated 6 months ago
- ☆55Updated this week
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year