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updated the README with the JCIM paper link #66

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Aug 19, 2024
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updated the README with the JCIM paper link #66

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6 changes: 4 additions & 2 deletions README.md
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# LWReg: a lightweight chemical registration system

The preprint of the application note describing `lwreg` is here: https://doi.org/10.26434/chemrxiv-2024-zrfl9

This provides a basic registration system which can be used either as a python
library or via a command-line interface.

Expand All @@ -11,6 +9,10 @@ Basic operations:
- `query`: takes a molecule as input and checks whether or not a matching molecule is registered. returns molregnos (registry IDs) of the matching molecule(s), if any
- `retrieve`: takes one or more IDs and returns the registered structures for them

## Publications

[1] J. Chem. Inf. Model. 2024, XXXX, XXX, XXX-XXX (ASAP article): https://pubs.acs.org/doi/10.1021/acs.jcim.4c01133

## Quick-start installation for non-experts:

Assuming that you have conda (or mamba or something equivalent) installed you can install lwreg directly from this github repo by first creating a conda environment with all the dependencies installed:
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