hickey221 / AlchromyLinks
A python package for spectral deconvolution of UV-Vis waveforms
☆14Updated 4 years ago
Alternatives and similar repositories for Alchromy
Users that are interested in Alchromy are comparing it to the libraries listed below
Sorting:
- ☆12Updated 3 years ago
- Brent's code for FTIR deconvolution☆12Updated 5 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Updated 2 years ago
- ☆28Updated last year
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- ☆12Updated 7 years ago
- An overview over chemical datasets and where to find them☆17Updated 2 years ago
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆14Updated 2 years ago
- molecule design for fluorescence☆12Updated 4 years ago
- ☆21Updated 2 years ago
- Chemprop benchmarking scripts and data for v1☆30Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆15Updated 6 years ago
- Hückel model + JAX☆13Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆17Updated 2 years ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆25Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Updated 5 years ago
- Molecular Visualization powered by Plotly☆18Updated 3 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆20Updated 4 years ago
- ☆11Updated 3 months ago
- Probing the limitations of multimodal language models for chemistry and materials research☆22Updated 3 months ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 4 years ago
- Hierarchical template correction for chemical reactions☆19Updated last year
- fast functionalisation of molecules☆37Updated 4 years ago
- Helpers for working with pymatgen structure graphs.☆12Updated 11 months ago
- An open-source effort towards accessible polymer data☆41Updated 5 years ago