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Update DOI resolver [ci skip]

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Eisuke Kawashima
2019-10-21 09:12:47 +09:00
parent dc7cc84a0c
commit 1de5501d5d
9 changed files with 47 additions and 47 deletions
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8
Contrib/LEF/README.txt
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@@ -1,10 +1,10 @@
This directory contains scripts for carrying out the calculations and analyis from the publications:
1) A. Vulpetti, U. Hommel, G. Landrum, R. Lewis and C. Dalvit, "Design and NMR-based screening of LEF,
a library of chemical fragments with different Local Environment of Fluorine" J. Am. Chem. Soc. 131 (2009) 12949-12959. http://dx.doi.org/10.1021/ja905207t
a library of chemical fragments with different Local Environment of Fluorine" J. Am. Chem. Soc. 131 (2009) 12949-12959. https://doi.org/10.1021/ja905207t
2) A. Vulpetti, G. Landrum, S. Ruedisser, P. Erbel and C. Dalvit, "19F NMR Chemical Shift Prediction with
Fluorine Fingerprint Descriptor" J. of Fluorine Chemistry (2010). http://dx.doi.org/10.1016/j.jfluchem.2009.12.024
Fluorine Fingerprint Descriptor" J. of Fluorine Chemistry (2010). https://doi.org/10.1016/j.jfluchem.2009.12.024
The scripts require that the RDKit (www.rdkit.org) be installed and properly configured.
@@ -34,8 +34,8 @@ Commands to run:
In the event you use the scripts for publication please reference the original publications:
1) A. Vulpetti, U. Hommel, G. Landrum, R. Lewis and C. Dalvit, "Design and NMR-based screening of LEF,
a library of chemical fragments with different Local Environment of Fluorine" J. Am. Chem. Soc. 131 (2009) 12949-12959. http://dx.doi.org/10.1021/ja905207t
a library of chemical fragments with different Local Environment of Fluorine" J. Am. Chem. Soc. 131 (2009) 12949-12959. https://doi.org/10.1021/ja905207t
2) A. Vulpetti, G. Landrum, S. Ruedisser, P. Erbel and C. Dalvit, "19F NMR Chemical Shift Prediction with
Fluorine Fingerprint Descriptor" J. of Fluorine Chemistry (2010). http://dx.doi.org/10.1016/j.jfluchem.2009.12.024
Fluorine Fingerprint Descriptor" J. of Fluorine Chemistry (2010). https://doi.org/10.1016/j.jfluchem.2009.12.024

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Contrib/mmpa/README.txt
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@@ -3,7 +3,7 @@ The fragment indexing algorithm used in the scripts is described in the followin
Hussain, J., & Rea, C. (2010). "Computationally efficient algorithm to identify matched molecular pairs (MMPs)
in large data sets." Journal of chemical information and modeling, 50(3), 339-348.
http://dx.doi.org/10.1021/ci900450m
https://doi.org/10.1021/ci900450m
Wagener, M., & Lommerse, J. P. (2006). "The quest for bioisosteric replacements."
Journal of chemical information and modeling, 46(2), 677-685.
@@ -300,4 +300,4 @@ In the event you use the scripts for publication please reference the original p
Hussain, J., & Rea, C. (2010). "Computationally efficient algorithm to identify matched molecular pairs (MMPs)
in large data sets." Journal of chemical information and modeling, 50(3), 339-348.
http://dx.doi.org/10.1021/ci900450m
https://doi.org/10.1021/ci900450m