rdkit / UGM_2020Links
Materials from the (virtual) 2020 RDKit UGM
☆52Updated 4 years ago
Alternatives and similar repositories for UGM_2020
Users that are interested in UGM_2020 are comparing it to the libraries listed below
Sorting:
- ☆73Updated last year
- ☆45Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Kinase-focused fragment library☆65Updated this week
- Mordred port in cpp☆49Updated 3 months ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆36Updated last year
- ☆80Updated 9 months ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- ☆43Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated 3 months ago
- Thompson Sampling☆67Updated 3 weeks ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Synthetic Bayesian Classification☆43Updated 4 years ago
- BitBIRCH clustering algorithm☆76Updated last week
- ☆34Updated last year
- Adds hydrogen atoms to molecular representations as specified by pH☆30Updated this week
- Computational Chemistry Workflows☆53Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆58Updated 2 years ago
- ☆17Updated last year
- ☆64Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated 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.☆49Updated 2 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year