molecularinformatics / roshamboLinks
☆89Updated last year
Alternatives and similar repositories for roshambo
Users that are interested in roshambo are comparing it to the libraries listed below
Sorting:
- BitBIRCH clustering algorithm☆114Updated 3 weeks ago
- Thompson Sampling☆78Updated 6 months ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated last week
- An open library to work with pharmacophores.☆47Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆57Updated 5 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Kinase-focused fragment library☆66Updated last week
- The public versio☆67Updated 2 years ago
- ☆97Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆75Updated 3 weeks ago
- ☆68Updated 2 years ago
- ☆77Updated 2 years ago
- rdkit scripts making life easier☆75Updated last week
- ☆59Updated 7 months ago
- The official repository of Uni-pKa☆83Updated 7 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆88Updated 2 weeks ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆58Updated 2 years ago
- The Chemical Data Processing Toolkit☆102Updated this week
- ☆98Updated 8 months ago
- Machine learning accelerated docking screens☆65Updated 9 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆82Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 3 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆76Updated 10 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆131Updated last week