Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
☆12Mar 16, 2023Updated 3 years ago
Alternatives and similar repositories for NonadditivityAnalysis
Users that are interested in NonadditivityAnalysis are comparing it to the libraries listed below
Sorting:
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 11 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- faster docking☆21Apr 7, 2021Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- a simple and fast clustering tool☆20Jul 1, 2015Updated 10 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Energy-based modeling of chemical reactions☆35Dec 15, 2022Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆25Aug 9, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Mar 10, 2026Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated 2 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 7 months ago
- ☆66Feb 16, 2021Updated 5 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆25Dec 21, 2021Updated 4 years ago
- Name Reaction Ontology☆47Jan 26, 2026Updated last month
- ☆44Aug 28, 2022Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- ☆13May 21, 2023Updated 2 years ago
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated last year
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆227Jan 20, 2026Updated 2 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago