kludge for several specific ceramics 6a4a1e6
Robert Elder commited on
Commit History
ChemID update: check for valid smiles before doing other work. quantity module updates: added effect of swelling on solvent volume; added check for non-physical amount of swelling; updated error templates to be more informative 053a1c9
Robert Elder commited on
quantity module + qrf updates d33329a
Robert Elder commited on
added total quantity estimator module 25ef50a
Robert Elder commited on
fixing melting point calculation 7ffe13c
Robert Elder commited on
fixing melting point calculation 108b9bc
Robert Elder commited on
fixing issues with OPERA f6b0807
Robert Elder commited on
implemented OPERA melting point prediction a26b7e6
Robert Elder commited on
updates to metals/ceramics logic 9c44c5b
Robert Elder commited on
updates to metals/ceramics logic 347cff1
Robert Elder commited on
many updates to v3 modules 8ba861b
Robert Elder commited on
added hard-coded materials (manganese phthalocyanine, some pigments) to shared databases; added hard-coded coordinates for MnPC image f9ba676
robert.elder commited on
fixed issue with ceramics logic a76ae75
robert.elder commited on
made ceramics logic consistent, changed ceramic MP cutoff to 700 C (to catch salts like NaCl) 90d06f0
robert.elder commited on
corrections for 4 CAs w/ lookup problems 2171cab
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
added metals/ceramics logic 54a82d6
robert.elder commited on
trying to make selenium work on pythonanywhere 89ec0e5
robert.elder commited on
trying to make selenium work on pythonanywhere 37f60bf
robert.elder commited on
updated error handling a9c1329
robert.elder commited on
better error checking on selenium codeblocks 41b73a8
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 for chemicals package, density lookup dafa47a
robert.elder commited on
bug fixes to density lookup 5b6026f
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 name2cas+cas2smiles lookup in case name2smiles fails d5d763c
report now shows input string and IUPAC name 412bfc6
changed all name lookups to report IUPAC name, except when unavailable bd5fb72
added basic LogP calculation w/ rdkit 7f77ca2
refactor error handling of invalid SMILES 60e7cd3
refactor lookup from name fb99284
handling for name/CAS not found 025faf2
coded other IDtypes 861a5a5
Merge branch 'smiles' of https://github.com/dsaylor/CHRIS into smiles faf5f1c
added is_cas(), check_cas() 7b3dbe4
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
test 48eb4c1
new branch with chem id functionality started 005ad92
David Saylor commited on