thejonaslab / rassp-publicLinks
Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RASSP)
☆24Updated 2 years ago
Alternatives and similar repositories for rassp-public
Users that are interested in rassp-public are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- The core part of Atomic Charge Calculator II.☆29Updated 2 weeks ago
- ☆13Updated last year
- ☆26Updated 4 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆39Updated last week
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆23Updated last year
- SMARTS sanitization☆31Updated 4 months ago
- ☆31Updated last year
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Open-source docking pipeline leveraging pairwise statistics☆12Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Direct-to-SVG small molecule drawer.☆27Updated 7 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆52Updated this week
- ☆31Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Force field-inspired molecular representation learning model☆21Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆26Updated last year