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RacemicMixtureBindingModel and Data #69

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d27142e
Created RacemicMixtureBindingModel
daveminh Sep 11, 2014
d6e25e1
Updated comment for racemic mixture
daveminh Sep 11, 2014
8cdc58a
Syncing with upstream
daveminh Feb 4, 2015
c2f1fef
Merge remote-tracking branch 'upstream/master' into racemic_mixture
daveminh Feb 16, 2015
87018f6
RacemicMixtureBindingModel added to models.py
daveminh Feb 16, 2015
05fe9d1
Created RacemicMixtureBindingModel
daveminh Sep 11, 2014
dfa5e9e
Updated comment for racemic mixture
daveminh Sep 11, 2014
d90e3fc
RacemicMixtureBindingModel added to models.py
daveminh Feb 16, 2015
14f11cc
Merge remote-tracking branch 'origin/racemic_mixture' into racemic_mi…
daveminh Mar 25, 2015
ccb9dff
Fixed up models.py
daveminh Mar 25, 2015
28778af
Created RacemicMixtureBindingModel
daveminh Sep 11, 2014
946e24c
Updated comment for racemic mixture
daveminh Sep 11, 2014
b32b636
RacemicMixtureBindingModel added to models.py
daveminh Feb 16, 2015
6c88fb1
Created RacemicMixtureBindingModel
daveminh Sep 11, 2014
7bb78f6
Updated comment for racemic mixture
daveminh Sep 11, 2014
5a84196
RacemicMixtureBindingModel added to models.py
daveminh Feb 16, 2015
ca783f6
Fixed up models.py
daveminh Mar 25, 2015
388f475
Merge remote-tracking branch 'origin/racemic_mixture' into racemic_mi…
daveminh Apr 15, 2015
d74872a
Added data
daveminh Apr 15, 2015
11fd13b
Fixed models.py
daveminh Apr 15, 2015
bba7a6b
Created RacemicMixtureBindingModel
daveminh Sep 11, 2014
5cd0efd
Updated comment for racemic mixture
daveminh Sep 11, 2014
96b65a5
RacemicMixtureBindingModel added to models.py
daveminh Feb 16, 2015
9106f14
Created RacemicMixtureBindingModel
daveminh Sep 11, 2014
416d980
Updated comment for racemic mixture
daveminh Sep 11, 2014
aa2c4db
RacemicMixtureBindingModel added to models.py
daveminh Feb 16, 2015
b2b182d
Fixed up models.py
daveminh Mar 25, 2015
a305be3
Created RacemicMixtureBindingModel
daveminh Sep 11, 2014
f765ddb
Updated comment for racemic mixture
daveminh Sep 11, 2014
44b79a5
RacemicMixtureBindingModel added to models.py
daveminh Feb 16, 2015
c8a2486
Created RacemicMixtureBindingModel
daveminh Sep 11, 2014
6ce5183
Updated comment for racemic mixture
daveminh Sep 11, 2014
ede8d71
RacemicMixtureBindingModel added to models.py
daveminh Feb 16, 2015
eeff064
Fixed up models.py
daveminh Mar 25, 2015
450ecdb
Added data
daveminh Apr 15, 2015
884e8b5
Fixed models.py
daveminh Apr 15, 2015
e2c26e8
Synced to upstream
daveminh Jun 9, 2015
fe9a94d
Merge remote-tracking branch 'origin/racemic_mixture' into racemic_mi…
daveminh Jun 9, 2015
e9b94ac
Update models.py
daveminh Jun 30, 2015
46b7bec
Update README.md
daveminh Jul 7, 2015
2815667
Set up framework for calculating log posterior
daveminh Jul 7, 2015
c5635a1
Fixed framework for calculating log posterior
daveminh Jul 7, 2015
f88684f
Merge remote-tracking branch 'choderalab/master' into racemic_mixture
daveminh Jan 16, 2017
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Added data
daveminh committed Apr 15, 2015

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commit d74872ab730be30c74704629819c44472b286f46
32 changes: 32 additions & 0 deletions data/ADP-AdK/ADP25AdK5.DAT
Original file line number Diff line number Diff line change
@@ -0,0 +1,32 @@
DH INJV Xt Mt XMt NDH
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-242.85234 8 0.27738 0.20965 1.99015 -1214.2617
-196.75705 8 0.41491 0.20848 2.66087 -983.78527
-183.99409 8 0.55166 0.20732 3.33526 -919.97043
-183.15421 8 0.68762 0.20617 4.01333 -915.77105
-185.4336 8 0.82281 0.20502 4.69506 -927.16801
-189.43672 8 0.95723 0.20388 5.38046 -947.18359
-192.87694 8 1.09086 0.20274 6.06954 -964.38468
-197.66906 8 1.22372 0.20162 6.76228 -988.34532
-200.44818 8 1.3558 0.20049 7.4587 -1002.2409
-205.05612 8 1.4871 0.19938 8.15878 -1025.28061
-207.76387 8 1.61762 0.19827 8.86254 -1038.81934
-212.38287 8 1.74736 0.19716 9.56996 -1061.91436
-215.14892 8 1.87633 0.19606 10.28106 -1075.74462
-218.15501 8 2.00452 0.19497 10.99582 -1090.77504
-221.60966 8 2.13193 0.19389 11.71426 -1108.04828
-224.89212 8 2.25856 0.1928 12.43636 -1124.46061
-227.32612 8 2.38441 0.19173 13.16214 -1136.63058
-230.5682 8 2.50949 0.19066 13.89158 -1152.841
-232.13219 8 2.63379 0.1896 14.6247 -1160.66094
-235.35577 8 2.7573 0.18854 15.36148 -1176.77886
-237.71969 8 2.88005 0.18748 16.10194 -1188.59846
-240.20598 8 3.00201 0.18644 16.84607 -1201.02991
-242.2048 8 3.12319 0.1854 17.59386 -1211.02398
-245.04354 8 3.2436 0.18436 18.34533 -1225.2177
-246.40309 8 3.36323 0.18333 19.10047 -1232.01545
-249.28787 8 3.48208 0.1823 19.85927 -1246.43933
-250.41005 8 3.60015 0.18128 20.62175 -1252.05023
-252.48003 8 3.71745 0.18027 21.3879 -1262.40017
-- 3.83397 0.17926 --
Binary file added data/ADP-AdK/ADP25AdK5.OPJ
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