CHRIS / exposure_module /exposure.py

Commit History

implemented OPERA melting point prediction
a26b7e6

Robert Elder commited on

added get_properties option to ResolveChemical and exposure.py to only get some properties like MP, and added show_properties flag to exposure.py to show/hide properties
f685541

robert.elder commited on

increased ceramic detection MP to 1000 C ... just in case
7fe9b1a

dmsaylor commited on

Added output explaining when ceramic is detected
f242067

dmsaylor commited on

Inverted metals logic to catch low Mw metals
552d4cb

dmsaylor commited on

added metal error page
27cf697

robert.elder commited on

debug report formatting change
7438734

robert.elder commited on

added metals/ceramics logic
54a82d6

robert.elder commited on

debugging pythonanywhere
a87b16d

robert.elder commited on

better error checking and xlsx->tsv
c8e574b

robert.elder commited on

added MP lookup and various bug fixes
3b7f36c

robert.elder commited on

bug fixes to density lookup
828fc68

Elder commited on

density sigfigs
bc1fc87

Elder commited on

added density lookup
74acc1b

Elder commited on

added error output if Mw < 100 g/mol
d47d8f8

David Saylor commited on

added basic LogP calculation w/ rdkit
7f77ca2

robert-m-elder commited on

changed local files
521c75f

David Saylor commited on

added basic error handling to CAS type input
487a9d5

David Saylor commited on

cleaning up a bit
55b7cf1

David Saylor commited on

added image of molecule to output
c11b4ec

David Saylor commited on

new branch with chem id functionality started
005ad92

David Saylor commited on

fixed a typo
68128db

David Saylor commited on

updated function names
ac3f130

David Saylor commited on

tidying things up
820bf6e

David Saylor commited on

blueprint for exposure module
24fbee3

David Saylor commited on