HopkinsLaboratory / Graphormer-IRLinks
Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical structure
☆11Updated 2 months ago
Alternatives and similar repositories for Graphormer-IR
Users that are interested in Graphormer-IR are comparing it to the libraries listed below
Sorting:
- ☆10Updated 3 years ago
- ☆14Updated last year
- Toolkit for synthesis planning☆16Updated this week
- Graph based Reaction Template Extraction☆25Updated last month
- ☆27Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Updated last year
- ☆12Updated last month
- allows MAGMa metabolite identification with dynamic parameter selection☆9Updated 6 years ago
- ☆14Updated 3 years ago
- NMR structure elucidation☆11Updated last month
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆23Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆19Updated 11 months ago
- Direct-to-SVG small molecule drawer.☆27Updated 5 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆14Updated 2 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 4 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆18Updated 4 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10Updated 3 years ago
- ☆17Updated 4 years ago
- ☆24Updated 2 years ago
- ☆13Updated 3 years ago
- ☆23Updated 2 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 2 months ago
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- This package is a python warpper for CFM-ID☆13Updated 2 years ago
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago