@rxn4chemistry
Guthub

rxn4chemistry

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  • Stars
    star
    984
  • Global Org. Rank 15,422 (Top 5 %)
  • Registered over 4 years ago
  • Most used languages
    Python
         90.0 %
    Jupyter Notebook
         5.0 %
    HTML
         5.0 %

Top 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
167
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

rxn_yields

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).
Jupyter Notebook
97
star
5

biocatalysis-model

RXN for biochemical reactions
Python
60
star
6

paragraph2actions

Extraction of action sequences from experimental procedures
Python
36
star
7

rxnaamapper

Reaction SMILES-AA mapping via language modelling
Python
29
star
8

disconnection_aware_retrosynthesis

Python
28
star
9

smiles2actions

Action sequence prediction for arbitrary chemical equations
Python
25
star
10

rxn-chemutils

Chemistry-related Python utilities used in the RXN universe
Python
20
star
11

rxn-ir-to-structure

Predicting molecular structure from Infrared (IR) Spectra
Python
13
star
12

nmr-to-structure

Prediction molecular structure from NMR spectra
Python
11
star
13

rxn-reaction-preprocessing

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
Python
9
star
14

rxn-utilities

General Python utilities commonly used in the RXN universe
Python
7
star
15

rxn-standardization

Standardizing chemical compounds with language models
Python
7
star
16

rxn_cluster_token_prompt

Code to train high diversity retrosynthesis models with cluster token prompt
Python
5
star
17

multimodal-spectroscopic-dataset

Code for generation and benchmarks of the Multimodal Spectroscopic Dataset
Python
4
star
18

sac-action-extraction

Extraction of single-atom catalyst synthesis actions with transformers.
Python
3
star
19

rxn-onmt-models

Training of OpenNMT-based RXN models
Python
2
star
20

rxn-models

Open-source RXN models page
2
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21

rxn-models-for-polymerization

RXN models for polymerization
1
star
22

rxn-metrics

Metrics for RXN models
Python
1
star