repository for Group-contribution based Graph neural Networks
☆19Jul 29, 2025Updated 7 months ago
Alternatives and similar repositories for GC-GNN
Users that are interested in GC-GNN are comparing it to the libraries listed below
Sorting:
- Analyze correlations in lithium-ion diffusion trajectories☆11Apr 24, 2024Updated last year
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆20Feb 19, 2026Updated 2 weeks ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆29Oct 24, 2025Updated 4 months ago
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆24Jan 21, 2026Updated last month
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- Automagically resolve the best structure for molecules across several databases from identifiers☆40Feb 24, 2026Updated last week
- GraphRXN☆31May 22, 2023Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- Web platform for the design of DES solvents☆16Aug 16, 2023Updated 2 years ago
- ☆10Feb 3, 2025Updated last year
- ☆16Jul 7, 2024Updated last year
- ☆10Jun 24, 2023Updated 2 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆32Jan 22, 2026Updated last month
- ☆97Feb 16, 2026Updated 2 weeks ago
- Coming Soon...☆10Mar 14, 2022Updated 3 years ago
- ☆11Sep 4, 2024Updated last year
- 彩虹塔,模仿一款堆方块小游戏☆10Jun 20, 2018Updated 7 years ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Jan 23, 2025Updated last year
- Template for Python-based data science projects in the Alexandra Institute.☆12Feb 15, 2026Updated 2 weeks ago
- ☆14Dec 31, 2024Updated last year
- ☆11Sep 2, 2024Updated last year
- The Expanded Package for IET Solvation☆13Feb 6, 2025Updated last year
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆13Nov 29, 2024Updated last year
- autoprot provides standardised, fast, and reliable proteomics data analysis while ensuring a high customisability needed to tailor the an…☆10Feb 17, 2026Updated 2 weeks ago
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆12Jul 18, 2025Updated 7 months ago
- ☆10Sep 25, 2019Updated 6 years ago
- Code for the MSB publication: Exploring amino acid functions and positional subtypes in a deep mutational landscape☆10Jun 11, 2022Updated 3 years ago
- predicting AlogP with machine or deep learning☆10Feb 28, 2021Updated 5 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- ☆12Jul 5, 2024Updated last year
- ☆12Jun 14, 2022Updated 3 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 9 months ago
- 用于熟悉Xposed模块的练手作品☆10Nov 9, 2024Updated last year