☆32Mar 14, 2021Updated 5 years ago
Alternatives and similar repositories for chemprop-IR
Users that are interested in chemprop-IR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python package for spectral deconvolution of UV-Vis waveforms☆14Jul 1, 2021Updated 5 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 3 years ago
- NMR structure elucidation☆25Jun 16, 2025Updated last year
- Predicting molecular structure from multimodal spectroscopic data☆29Jun 19, 2026Updated last month
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Official repository for multitask deep learning models.☆19Jun 12, 2026Updated last month
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆50Oct 12, 2022Updated 3 years ago
- Chemometric analysis methods implemented in python☆14Jul 13, 2025Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆86Mar 26, 2022Updated 4 years ago
- ☆14Jul 12, 2021Updated 5 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆27Feb 9, 2024Updated 2 years ago
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆15Oct 4, 2021Updated 4 years ago
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆31Jan 23, 2025Updated last year
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- ☆12Jul 28, 2022Updated 3 years ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆53Apr 28, 2026Updated 2 months ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆24Updated this week
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Sep 1, 2025Updated 10 months ago
- Patch-based Convlutional Encoder for vibrational spectrum recognition☆14Sep 27, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆38Jul 19, 2024Updated 2 years ago
- Generator of SMILES string from bigSMILES with extension☆36May 15, 2025Updated last year
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 9 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆28Jan 25, 2023Updated 3 years ago
- Deep Learning for Molecular Property Prediction in the Foundation Model Era☆15May 6, 2026Updated 2 months ago
- Predicting molecular structure from Infrared (IR) Spectra☆31Jun 6, 2024Updated 2 years ago
- ☆13May 13, 2022Updated 4 years ago
- ☆14Dec 18, 2019Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Base image providing dependencies for ASKCOS Docker images☆12Jun 14, 2024Updated 2 years ago
- Especially useful for preprocessing of datasets like Raman spectra, infrared spectra, UV/Vis spectra, but also HPLC data and many other t…☆21Apr 14, 2025Updated last year
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Efficiently predicting high resolution mass spectra with graph neural networks☆32Aug 3, 2023Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆188Sep 18, 2023Updated 2 years ago
- ☆42Mar 18, 2022Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆98Apr 13, 2026Updated 3 months ago