eladnoor component-contribution issues

eladnoor / component-contribution

Standard reaction Gibbs energy estimation for biochemical reactions

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Fix ci

#35 Midnighter closed 5 years ago
0
chore: include develop branch

#34 Midnighter closed 5 years ago
0
Use SQLite for the compound cache instead of CSV

#33 eladnoor closed 5 years ago
4
chore: correct the safety command

#32 Midnighter closed 5 years ago
0
refactor package dependencies

#31 Midnighter closed 5 years ago
0
Add notebook and command line scripts for standard operations

#30 eladnoor opened 5 years ago
0
Move large files to git LFS

#29 eladnoor closed 5 years ago
0
refactor: use only pandas for data parsing

#28 Midnighter closed 5 years ago
0
Error in recache_compound.py

#27 gandrill opened 5 years ago
6
Compound identifiers without InChI

#26 eladnoor opened 5 years ago
3
Give new database IDs to the kegg_additions

#25 eladnoor opened 5 years ago
1
Allow tests to run also without ChemAxon (for Travis CI)

#24 eladnoor closed 5 years ago
0
refactor: compound

#23 Midnighter closed 6 years ago
0
openbabel install not working on Travis

#22 eladnoor closed 5 years ago
0
refactor: compound cache

#21 Midnighter closed 6 years ago
0
refactor: add configuration for a modern Python package (#21)

#20 the-code-magician closed 6 years ago
0
Refactor: remove abundance_bennett and abundance_sauer

#19 the-code-magician closed 6 years ago
0
refactor: cleanup unnecessary stuff

#18 the-code-magician closed 6 years ago
0
New compounds with fake KEGG ids won't get cached

#17 serdar- closed 5 years ago
1
5-Dehydroshikimate mismapped

#16 eladnoor opened 7 years ago
0
Constructing reaction objects with just inchis

#15 frpw closed 7 years ago
0
Add forward transform to matlab_v2 implementation

#14 eladnoor opened 9 years ago
0
Allow adding new compound structures using SMILES instead of InChI

#13 eladnoor opened 9 years ago
0
Use LAPACK's dgesvd via numpy instead of oct2py

#12 eladnoor closed 7 years ago
0
Transfering data from python to matlab on windows

#11 eladnoor closed 9 years ago
1
python bugs

#10 dmccloskey closed 9 years ago
2
Add many more unit tests

#9 eladnoor opened 10 years ago
0
Fixed cxcalc command for windows in getKeggpKas.m

#8 huldash closed 10 years ago
0
Rewrote getFormulaAndChargeFromInChI.m

#7 huldash closed 10 years ago
0
Wrong majorMS charge/nH for several compounds

#6 eladnoor closed 10 years ago
1
Bug in group decomposition

#5 eladnoor opened 10 years ago
0
Likely bug in reaction balancing of Heme

#4 eladnoor closed 10 years ago
1
Bugfix in getInchi.m

#3 huldash closed 11 years ago
0
Bugfixes in the matlab part and addition balance check for S

#2 votti closed 11 years ago
0
electrons with arbitrary potential

#1 eladnoor opened 11 years ago
0