coleygroup / del_qsar
☆30Updated 2 years ago
Alternatives and similar repositories for del_qsar:
Users that are interested in del_qsar are comparing it to the libraries listed below
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆73Updated last year
- ☆19Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Thompson Sampling☆66Updated last week
- ☆45Updated 4 years ago
- ☆56Updated 2 years ago
- Kinase-focused fragment library☆65Updated 2 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆59Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆37Updated last year
- ☆84Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆58Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆55Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆30Updated last year
- ☆16Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆41Updated 4 years ago
- ☆28Updated last year
- Python package to facilitate the use of popular docking software☆16Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 2 weeks ago
- ☆78Updated 8 months ago
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 11 months ago
- ☆65Updated 4 years ago
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- BitBIRCH clustering algorithm☆65Updated last month
- ☆23Updated last year