Commit Graph

1294 Commits

Author SHA1 Message Date
Chris Neal
da587e8884 Added standard InChi key & string for Krypton
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/5416#section=Names-and-Identifiers
2018-05-10 11:51:47 -04:00
Chris Neal
515c56b891 Added standard InChi key & string for Isopentane
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/6556#section=Names-and-Identifiers
2018-05-10 11:50:19 -04:00
Chris Neal
780984836a Added standard InChi key & string for Isohexane
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/7892#section=Names-and-Identifiers
2018-05-10 11:38:10 -04:00
Chris Neal
a8accffb94 Added standard InChi key & string for Isobutene
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/8255#section=Names-and-Identifiers
2018-05-10 00:39:23 -04:00
Chris Neal
5560b32a09 Added standard InChi key & string for Isobutane
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/6360#section=Names-and-Identifiers
2018-05-10 00:31:53 -04:00
Chris Neal
c07f3a04b9 Added standard InChi key & string for Hydrogen Sulfide
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/402#section=Names-and-Identifiers
2018-05-10 00:30:05 -04:00
Chris Neal
aa0911d7b7 Added standard InChi key & string for Hydrogen Chloride
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/313#section=Names-and-Identifiers
2018-05-10 00:27:52 -04:00
Chris Neal
e5535b25ef Added standard InChi key & string for Hydrogen
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/783#section=Names-and-Identifiers
2018-05-10 00:26:10 -04:00
Chris Neal
cc5fbba882 Added standard InChi key & string for Helium
Values obtained from: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=17245
2018-05-10 00:24:22 -04:00
Chris Neal
8a801b0163 Added standard InChi key & string for Heavy Water
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/24602#section=Names-and-Identifiers
2018-05-10 00:23:05 -04:00
Chris Neal
3deed49e32 Added standard InChi key & string for HFE143
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/73947#section=Names-and-Identifiers
2018-05-10 00:15:41 -04:00
Chris Neal
8a22cbb91c Added standard InChi key & string for Fluorine
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/24524#section=Names-and-Identifiers
2018-05-10 00:12:21 -04:00
Chris Neal
f6d31aad8d Added standard InChi key & string for Ethylene Oxide
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/6354#section=Names-and-Identifiers
2018-05-10 00:10:34 -04:00
Chris Neal
e88116e963 Added standard InChi key & string for Ethylene
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/6325#section=Names-and-Identifiers
2018-05-10 00:04:33 -04:00
Chris Neal
b157b4d065 Added standard InChi key & string for EthylBenzene
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/7500#section=Names-and-Identifiers
2018-05-10 00:03:02 -04:00
Chris Neal
9a0119669b Added standard InChi key & string for Ethanol
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/702#section=Names-and-Identifiers
2018-05-10 00:00:03 -04:00
Chris Neal
68740c1233 Added standard InChi key & string for Ethane
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/6324#section=Names-and-Identifiers
2018-05-09 23:58:05 -04:00
Chris Neal
500ad5634e Added standard InChi key & string for DimethylEther
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/8254#section=Names-and-Identifiers
2018-05-09 23:56:43 -04:00
Chris Neal
da8d4f4c16 Added standard InChi key & string for DimethylCarbonate
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/12021#section=InChI
2018-05-09 23:54:34 -04:00
Chris Neal
02583945de Added standard InChi key & string for DiethylEther
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/3283#section=Names-and-Identifiers
2018-05-09 23:51:39 -04:00
Chris Neal
186e4db180 Added standard InChi key & string for Dichloroethane
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/11#section=Names-and-Identifiers
2018-05-09 23:49:48 -04:00
Chris Neal
91ad682df4 Added standard InChi key & string for Deuterium
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/24523#section=Names-and-Identifiers
2018-05-09 23:48:24 -04:00
Chris Neal
8c0ba707e8 Added standard InChi key & string for D6
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/10911#section=Names-and-Identifiers
2018-05-09 23:41:46 -04:00
Chris Neal
acffd453e2 Added standard InChi key & string for D5
Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/10913#section=Names-and-Identifiers
2018-05-09 23:39:45 -04:00
Chris Neal
9ce8ca7e45 Added standard InChi key & string for D4
Values obtained from: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=25640
2018-05-09 23:36:57 -04:00
Chris Neal
98db394181 Added standard InChi key & string for Cyclopentane
Values obtained from: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=23492
2018-05-09 23:35:12 -04:00
Chris Neal
fa09dabd7e Added standard InChi key & string for Cyclopropane
Values obtained from: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=30365
2018-05-09 23:33:40 -04:00
Chris Neal
d03aafaee8 Added standard InChi key & string for Cyclohexane
Values obtained from: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=29005
2018-05-09 23:32:19 -04:00
Chris Neal
47350e6e88 Added standard InChi key & string for Carbonyl Sulfide
Values obtained from: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=16573
2018-05-09 23:30:33 -04:00
Chris Neal
64a49d771e Added standard InChi key & string for Carbon Monoxide
Values obtained from: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=17245
2018-05-09 23:29:02 -04:00
Chris Neal
8c8125c059 Added standard InChi key & string for Carbon Dioxide
Values obtained using IUPAC winchi-1 software from Molfile: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=16526
2018-05-09 23:26:31 -04:00
Chris Neal
bfab9f835e Added standard InChi key & string for Benzene
Values obtained using IUPAC winchi-1 software from Molfile:https://www.ebi.ac.uk/chebi/searchId.do?chebiId=16716
2018-05-09 23:24:52 -04:00
Chris Neal
6f69fb7b1a Added standard InChi key & string for Argon
Values obtained using IUPAC winchi-1 software from Molfile: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49475
2018-05-09 23:22:45 -04:00
Chris Neal
17dcabdf35 Added standard InChi key & string for Ammonia
Values obtained using IUPAC winchi-1 software from Molfile: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=16134
2018-05-09 23:19:57 -04:00
Chris Neal
51a199998f Added standard InChi key & string for Acetone
Values obtained using IUPAC winchi-1 software from Molfile: https://www.ebi.ac.uk/chebi/searchId.do?chebiId=15347
2018-05-09 23:15:35 -04:00
Chris Neal
c132f89f72 Added standard InChi key & string for 1-Butene
Values obtained using IUPAC winchi-1 software from Molfile: http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48362
2018-05-09 23:12:17 -04:00
thorade
17dba49712 use sorted(list) instead of list.sort()
http://python3porting.com/improving.html#sorting-section
2018-04-17 13:19:40 +02:00
Ian Bell
c48566367f Remove python 3.3 slaves 2018-03-10 14:29:55 -07:00
Jorrit Wronski
3fac4949f2 upload wheels using buildbot instead of rsync 2017-12-19 16:54:50 +01:00
Ian Bell
dfae574ed2 Remove unused slave from buildbot config 2017-12-18 18:49:22 -07:00
Jorrit Wronski
c001f876fa a missing comma 2017-12-18 20:57:01 +01:00
Jorrit Wronski
5944cb5992 Changed the master configuration to use the new buildbot passwords 2017-12-18 20:55:35 +01:00
Jorrit Wronski
a14d03711c Update gcc version for new OSX builder 2017-12-18 15:41:34 +01:00
thorade
b2a97330e6 fix syntax: err_count += 1
https://stackoverflow.com/questions/2632677/python-integer-incrementing-with
2017-12-13 16:10:00 +01:00
Matthis Thorade
19a4875879 More autopep8 (#1621)
* autopep8 rule-groups E101,W1,W2,W3

* autopep8 with rule group E3 (blank lines)

autopep8 --in-place --recursive --max-line-length=200 --exclude="externals" --select="E101,E3,W1,W2,W3" .

* tabs and space W191

* autopep8 aggressive
2017-12-13 14:43:41 +01:00
Matthis Thorade
526cb198a4 autopep8 whitespace (#1613)
* autopep8 whitespace only:

--select="E101,W1,W2"

* revert single file: web2py_online.py

Should this be a .py file at all?

* revert file Tickets/1443.py because the diff looked strange:

maybe there is an encoding problem?

* Rename web2py_online.py to web2py_online.rst
2017-12-12 08:32:38 -07:00
Ian Bell
a0e7c7680d Disable the MATLAB examples 2017-11-19 22:35:11 -07:00
Ian Bell
23c607d66a Update MSVC for Catch windows build 2017-11-17 21:42:23 -07:00
Ian Bell
3ef8042ce8 Remove all the remaining MATLAB builders; switch to python for MATLAB 2017-11-17 21:23:15 -07:00
Ian Bell
7fb71a366b Removed some buildbot builders that are no longer needed 2017-11-15 22:19:21 -07:00