From ce4346c76ade3c571144a3d2ee375e5cda79ac42 Mon Sep 17 00:00:00 2001 From: jbraun Date: Mon, 19 Aug 2024 10:38:38 +0200 Subject: [PATCH] updated the README with the JCIMpaper link --- README.md | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 64fdf0d..9fb6ba4 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,5 @@ # 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. @@ -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: