Data and code required to reach the main conclusions of the fastsmcg paper
☆10Sep 19, 2023Updated 2 years ago
Alternatives and similar repositories for fastsmcg
Users that are interested in fastsmcg are comparing it to the libraries listed below
Sorting:
- ☆13Oct 9, 2024Updated last year
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 24, 2026Updated last week
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆28Feb 22, 2026Updated last week
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Public version for DistPepFold☆10Jul 17, 2025Updated 7 months ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated last year
- ☆21Dec 11, 2024Updated last year
- ☆10Feb 4, 2025Updated last year
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 7 months ago
- ☆13Jun 23, 2025Updated 8 months ago
- The Database Infrastructure for Mass Spectrometry (DIMSpec) project☆26Jun 27, 2025Updated 8 months ago
- Chemprop benchmarking scripts and data for v1☆31Jun 4, 2024Updated last year
- ☆35Jul 10, 2025Updated 7 months ago
- ☆11Oct 14, 2023Updated 2 years ago
- ☆55May 9, 2025Updated 9 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 2 years ago
- ☆13Nov 10, 2022Updated 3 years ago
- Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations☆15Updated this week
- ☆13Jul 7, 2024Updated last year
- ☆12May 21, 2024Updated last year
- Transformer in Chemical Language Model sometimes misunderstands chirality☆12Apr 19, 2024Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Jul 29, 2025Updated 7 months ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24May 18, 2024Updated last year
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆14Mar 14, 2025Updated 11 months ago
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 years ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆13May 16, 2025Updated 9 months ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- Classification and Ranking Analysis using Neural network generates Knowledge from Mass Spectrometry☆30Jan 19, 2024Updated 2 years ago
- Site-of-Metabolsim prediction using Graph Neural Networks.☆15Mar 30, 2023Updated 2 years ago
- Test data for paper “αExtractor: a web server for automatic extraction of chemical structure from literature”☆16Dec 26, 2023Updated 2 years ago
- ChemPile project☆19Jul 31, 2025Updated 7 months ago
- [IJMS 2022] DRPreter: Interpretable Anticancer Drug Response Prediction Using Knowledge-Guided Graph Neural Networks and Transformer☆13Nov 30, 2022Updated 3 years ago