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Auto-Mech
/
mechanalyzer
Tools construction, manipulation, visualization of chemical mechanisms
MIT License
3
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14
forks
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Dev
#255
snelliott
closed
1 year ago
0
updates to racemize
#254
cmulvihill
closed
1 year ago
0
addition of merging and racemizing code (latter is not done...)
#253
cmulvihill
closed
1 year ago
0
length vector fixed
#252
lpratalimaffei
closed
1 year ago
0
minor changes
#251
lpratalimaffei
closed
1 year ago
0
Update stereo labeling and allow expansion to keep original names
#250
avcopan
closed
1 year ago
0
Enable enant flag toggling in ste_mech.py
#249
avcopan
closed
1 year ago
0
Fix naming scheme, which was causing name clashes
#248
avcopan
closed
1 year ago
0
Fix warning in the wrong place
#247
avcopan
closed
1 year ago
0
Fix bad error handling. Stop sys.exiting upon name clashes.
#246
avcopan
closed
1 year ago
0
Stop needlessly generating geometries just to get an atom count
#245
avcopan
closed
1 year ago
0
Fixes extra E's in naming scheme
#244
avcopan
closed
1 year ago
0
Fix stereo naming scheme
#243
avcopan
closed
1 year ago
0
Print ChIs for failed reactions in debug mode
#242
avcopan
closed
1 year ago
0
Adds debug mode for stereo expansion
#241
avcopan
closed
1 year ago
0
More bug fixes
#240
avcopan
closed
1 year ago
0
Fix species block parsing
#239
avcopan
closed
1 year ago
0
change reversal thermo choice
#238
sjklipp
closed
1 year ago
0
lnQ sorting
#237
sjklipp
closed
1 year ago
0
debug related to transitional bonds in kekule bond orders
#236
snelliott
closed
1 year ago
0
Dev
#235
snelliott
closed
1 year ago
0
Dev
#234
snelliott
closed
1 year ago
0
fix to species comments
#233
cmulvihill
closed
1 year ago
0
Dev
#232
sjklipp
closed
1 year ago
0
minor fixes to thermo plotting and sorter
#231
cmulvihill
closed
1 year ago
0
dont want to have to commit changes to comparethermo
#230
snelliott
closed
1 year ago
0
added to git ignore
#229
snelliott
closed
1 year ago
0
elim gra for cbh fixed
#228
snelliott
closed
1 year ago
0
Dev
#227
sjklipp
closed
1 year ago
0
fixes to ordered comparison output
#226
cmulvihill
closed
1 year ago
0
updates to comparisons, strip_ste, and pnew_spc parser
#225
cmulvihill
closed
1 year ago
0
simple comment revisions
#224
sjklipp
closed
2 years ago
0
small bug fix
#223
lpratalimaffei
closed
2 years ago
0
Dev
#222
lpratalimaffei
closed
2 years ago
0
chain fixes and keep going if chain fails opt
#221
lpratalimaffei
closed
2 years ago
0
finished fixing ts cbh for updates to kekule bnd orders
#220
snelliott
closed
2 years ago
0
canon_enant_ich in _basis
#219
sjklipp
closed
2 years ago
0
submech_name fix
#218
sjklipp
closed
2 years ago
0
minor changes to check_spc and compare_thermo
#217
cmulvihill
closed
2 years ago
0
bf P ordering0
#216
lpratalimaffei
closed
2 years ago
0
whoops
#215
lpratalimaffei
closed
2 years ago
0
ts basis dct given canon ent info
#214
snelliott
closed
2 years ago
0
Dev
#213
lpratalimaffei
closed
2 years ago
0
turn off ich to amch and lne(species) == 0
#212
sjklipp
closed
2 years ago
0
amchi adder for expand species
#211
snelliott
closed
2 years ago
0
Dev
#210
lpratalimaffei
closed
2 years ago
0
make it so canon ich is a choice
#209
snelliott
closed
2 years ago
0
high, mid orderin
#208
sjklipp
closed
2 years ago
0
Dev
#207
snelliott
closed
2 years ago
0
bug fixes: unstable species treated correctly by sort/prompt
#206
lpratalimaffei
closed
2 years ago
0
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