greglandrum / rdkit-blog-fastpagesLinks
☆19Updated 2 years ago
Alternatives and similar repositories for rdkit-blog-fastpages
Users that are interested in rdkit-blog-fastpages are comparing it to the libraries listed below
Sorting:
- ☆73Updated last year
- Kinase-focused fragment library☆65Updated this week
- Thompson Sampling☆67Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- BitBIRCH clustering algorithm☆76Updated last week
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 3 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.☆49Updated 2 months ago
- ☆39Updated 10 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- K-means clustering☆22Updated 3 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆30Updated this week
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆28Updated last year
- rdkit scripts making life easier☆69Updated last month
- ☆45Updated 4 years ago
- ☆56Updated 2 years ago
- Mordred port in cpp☆49Updated 3 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆36Updated last year
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆63Updated 4 months ago
- ☆49Updated 2 months ago