rxn4chemistry/rxn_yields rxn4chemistry/rxn_yields

  • Stars
    star
    97
  • Rank 348,505 (Top 7 %)
  • Language
    Jupyter Notebook
  • License
    MIT License
  • Created about 4 years ago
  • Updated over 2 years ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
rxn4chemistry/rxn_yields
github

rxn4chemistry

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).

More Repositories

1

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
Python
279
star
2

rxn4chemistry

Python wrapper for the IBM RXN for Chemistry API
Python
172
star
3

rxnfp

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
HTML
153
star
4

biocatalysis-model

RXN for biochemical reactions
Python
60
star
5

paragraph2actions

Extraction of action sequences from experimental procedures
Python
36
star
6

rxnaamapper

Reaction SMILES-AA mapping via language modelling
Python
29
star
7

disconnection_aware_retrosynthesis

Python
28
star
8

smiles2actions

Action sequence prediction for arbitrary chemical equations
Python
25
star
9

rxn-chemutils

Chemistry-related Python utilities used in the RXN universe
Python
20
star
10

rxn-ir-to-structure

Predicting molecular structure from Infrared (IR) Spectra
Python
13
star
11

nmr-to-structure

Prediction molecular structure from NMR spectra
Python
11
star
12

rxn-reaction-preprocessing

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
Python
9
star
13

rxn-utilities

General Python utilities commonly used in the RXN universe
Python
7
star
14

rxn-standardization

Standardizing chemical compounds with language models
Python
7
star
15

rxn_cluster_token_prompt

Code to train high diversity retrosynthesis models with cluster token prompt
Python
5
star
16

multimodal-spectroscopic-dataset

Code for generation and benchmarks of the Multimodal Spectroscopic Dataset
Python
4
star
17

sac-action-extraction

Extraction of single-atom catalyst synthesis actions with transformers.
Python
3
star
18

rxn-onmt-models

Training of OpenNMT-based RXN models
Python
2
star
19

rxn-models

Open-source RXN models page
2
star
20

rxn-models-for-polymerization

RXN models for polymerization
1
star
21

rxn-metrics

Metrics for RXN models
Python
1
star