wqtl-db's Issues
chemicals.csv - 3-tert-Butyl-4-hydroxyanisole - wrong casrn and two smiles
3-tert-Butyl-4-hydroxyanisole | | 25013-16-5 | CC(C)(C)c1cc(ccc1OC)O.CC(C)(C)c1cc(ccc1O)OC
25013-16-5 is Butylated hydroxyanisole
https://www.sigmaaldrich.com/catalog/substance/butylatedhydroxyanisole180242501316511?lang=ko®ion=KR
3-tert-Butyl-4-hydroxyanisole is 121-00-6
https://www.sigmaaldrich.com/catalog/substance/3tertbutyl4hydroxyanisole1802412100611?lang=ko®ion=KR
a list of chemicals with errors
"3-tert-Butyl-4-hydroxyanisole": "COc1ccc(O)c(C(C)(C)C)c1.COc1ccc(O)cc1C(C)(C)C"
"Tamiflu": "CCOC(=O)C1=CC@@HC@HC@@HC1.O=P(O)(O)O"
"Doxycycline": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C@@H[C@@h]3C@@H[C@@h]21.O"
"Diclofenac-Na": "O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]"
"Diethylenetriamine penta acetic acid": "CC(=O)O.NCCNCCN.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
"Nickel(Ni)"
"Silver"
"Thallium(Tl)"
"Molybdenum"
"Barium"
"Sodium"
"Beryllium"
"Vanadium"
"RDX"
"DCPA di-acid degradate"
"DCPA mono-acid degradate"
Add oxidants such as HOCl, ozone to `chemicals.csv`
Add oxidants with the corresponding info such as name, casrn, smiles, etc to chemical.csv as those are also chemicals.
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