PattanaikL / chiral_gnnView external linksLinks
☆21Jun 21, 2022Updated 3 years ago
Alternatives and similar repositories for chiral_gnn
Users that are interested in chiral_gnn are comparing it to the libraries listed below
Sorting:
- Generate 3D transition state geometries with GNNs☆14Oct 13, 2020Updated 5 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Jun 16, 2020Updated 5 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Another Molecular String Representation☆10Updated this week
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 5 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆11Apr 22, 2024Updated last year
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 7 months ago
- Python package for working with nucleic acid structural designs.☆16Apr 24, 2018Updated 7 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 6 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 5 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with we…☆62Mar 7, 2023Updated 2 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 3 months ago
- ☆13Apr 12, 2018Updated 7 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- CHE 599 at Oregon State University☆21Dec 4, 2020Updated 5 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- The Biomolecular Design Database Project is a web application that allows users to share, search and use nucleic acid nanotechnology desi…☆18May 12, 2019Updated 6 years ago
- ☆15Aug 13, 2021Updated 4 years ago
- A modular framework for neural networks with Euclidean symmetry☆11Jul 1, 2024Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- A Generative Model for Molecules in 3D Space☆12Nov 10, 2021Updated 4 years ago