torbengutermuth / SmartChemistLinks
☆42Updated 2 weeks ago
Alternatives and similar repositories for SmartChemist
Users that are interested in SmartChemist are comparing it to the libraries listed below
Sorting:
- BitBIRCH clustering algorithm☆89Updated 2 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 8 months ago
- ☆52Updated 4 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆37Updated last month
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- Thompson Sampling☆71Updated 2 months ago
- ☆82Updated 11 months ago
- Mordred port in cpp☆49Updated 5 months ago
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆60Updated 3 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆50Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 9 months ago
- ☆67Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated 10 months ago
- ☆76Updated 2 years ago
- Experiments for the method comparison paper.☆31Updated 7 months ago
- Creating machine learning algorithms from scratch☆18Updated 3 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆69Updated 6 months ago
- Kinase-focused fragment library☆65Updated 3 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last month
- ☆56Updated 2 years ago
- ☆54Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- The public versio☆61Updated 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.☆50Updated 4 months ago