torbengutermuth / SmartChemistLinks
☆23Updated this week
Alternatives and similar repositories for SmartChemist
Users that are interested in SmartChemist are comparing it to the libraries listed below
Sorting:
- BitBIRCH clustering algorithm☆83Updated 3 weeks ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- Thompson Sampling☆69Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆51Updated 3 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last week
- Creating machine learning algorithms from scratch☆18Updated 2 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆31Updated last week
- Mordred port in cpp☆49Updated 3 months ago
- An open library to work with pharmacophores.☆45Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 2 months ago
- ☆51Updated last month
- ☆65Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆66Updated 5 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- ☆80Updated 10 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated 3 weeks ago
- A Comprehensive Topological Complexity Indicator for Small Molecules☆17Updated 9 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 4 months ago
- Visualize atom and non-atom attributions and SMILES strings☆46Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆51Updated 8 months ago
- ☆75Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆17Updated 2 months ago
- Kinase-focused fragment library☆65Updated this week
- ☆57Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated last year