From c01e46effd30d6b9eec50f0fab0d28a5908b45f8 Mon Sep 17 00:00:00 2001 From: Ivan Chernyshov Date: Tue, 1 Sep 2020 01:59:39 +0300 Subject: [PATCH] Update README.md --- README.md | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 91fdc8b..5013c31 100644 --- a/README.md +++ b/README.md @@ -1,9 +1,13 @@ # filter_los_csd -This is the manual for the script which filters line-of-sight contacts from the results of ConQuest search over the Cambridge Structure Database (CSD) entries. The script is available via [GitHub](https://github.com/IvanChernyshov/filter_los_csd). For the underlying scientific context see the corresponding work. +This is the manual for the script which filters line-of-sight contacts from the results of ConQuest search over the Cambridge Structure Database (CSD) entries. The script is available via [GitHub](https://github.com/IvanChernyshov/filter_los_csd). For the underlying scientific context see the corresponding work: DOI [10.1002/cphc.201901083](http://doi.org/10.1002/cphc.201901083). If you use the script in your work, please cite generously! +I. Yu. Chernyshov, I. V. Ananyev, E.A. Pidko, Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts. _ChemPhysChem_ **2020**, _21_, 370–376, DOI: [10.1002/cphc.201901083](http://doi.org/10.1002/cphc.201901083). + +## Intro + This manual consists of two parts: * *Installation* containing script requirements and example of conda installation;