| DeepCCS |
Collision Cross-Sections |
| Rule |
GET: https://chemapi.biotransformerdb.ca/deepccs/predict/{smiles string}/{adduct type} |
| Example |
GET: https://chemapi.biotransformerdb.ca/deepccs/predict/C1=CC=CN=C1/M+H
Result:
{
"deepccs": "120.58036"
}
|
| Adduct Type |
["M+H", "M+Na", "M-H","M-2H"] |
|
PMC6628689 |
| DarkChem |
Collision Cross-Sections |
| Rule |
GET: https://chemapi.biotransformerdb.ca/darkchem/predict/{smiles string}/{adduct type} |
| Example |
GET: https://chemapi.biotransformerdb.ca/darkchem/predict/C1=CC=CN=C1/[M+H]+
Result:
{
"darkchem": {
"m/z": [
40.51393127441406,
36.97358703613281,
39.30131530761719,
40.51393127441406,
40.51393127441406,
39.30131530761719,
40.51393127441406,
40.00201416015625,
39.301361083984375,
40.51393127441406,
36.97361755371094
],
"css": [
104.25589752197266,
103.90624237060547,
104.61929321289062,
104.25589752197266,
104.25589752197266,
104.61929321289062,
104.25589752197266,
103.04401397705078,
104.61927795410156,
104.25590515136719,
103.90625
]
}
}
|
| Adduct Type |
["M+H", "M−H", "M+Na"] |
|
ACS |
| N/A |
Retention Index (non-lipid only) |
| Rule |
GET: https://chemapi.biotransformerdb.ca/rapidminer/predict/{smiles} |
| Example |
GET: https://chemapi.biotransformerdb.ca/rapidminer/predict/C1=CC=CN=C1
Result:
{
"retention_index": "-70.42578"
}
|
|
ACS |
| METLIN |
Retention Time (in second) |
| Rule |
GET: https://chemapi.biotransformerdb.ca/metlin/predict/{smiles} |
| Example |
GET: https://chemapi.biotransformerdb.ca/metlin/predict/C1=CC=CN=C1
Result:
{
"retention_time": "61.91741"
}
|
|
Nature |
| N/A |
Chemical Properties |
| Rule: All properties |
GET: https://chemapi.biotransformerdb.ca/chemprop/predict/{smiles} |
| Example |
GET: https://chemapi.biotransformerdb.ca/chemprop/predict/C1=CC=CN=C1
Result:
{"LogP": 1.0816, "Molar Refractivity (MR)": 24.236999999999995, "Molecular Weight": 79.10199999999999, "Exact Molecular Weight": 79.04219916, "Heavy Atom Count": 6, "Heavy Atom Molecular Weight": 74.062, "# of NHOH": 0, "# of NO": 1, "# of H Acceptors": 1, "# of H Donors": 0, "# of Hetero atoms": 1, "# of Rotatable Bonds": 0, "Ring Count": 1, "Polar Surface Area": 12.89, "Solvent-accessible Surface Area": 36.651051100443475, "LogS": 0.619, "LogD": 0.295}
|
| Rule: LogD |
GET: https://chemapi.biotransformerdb.ca/chemprop/predict/logd/{smiles} |
| Example |
GET: https://chemapi.biotransformerdb.ca/chemprop/predict/logd/C1=CC=CN=C1
Result:
{"LogD": 0.295}
|
| Rule: LogS |
GET: https://chemapi.biotransformerdb.ca/chemprop/predict/logs/{smiles} |
| Example |
GET: https://chemapi.biotransformerdb.ca/chemprop/predict/logs/C1=CC=CN=C1
Result:
{"LogS": 0.619}
|
RDKit |
|