Loading...
QSAR Toolbox Calculator Integration
QSAR Toolbox Calculator Integration
This machine learning model serves as an interface for the QSAR Toolbox API, allowing users to input SMILES strings and choose a calculator type to generate various predictive values.
Key Features:
- Accepts molecular structures in SMILES notation
- Leverages specific calculators from the QSAR Toolbox for predictions
- Provides predictive results based on the selected calculator and input
For further information, visit the QSAR Toolbox website.
The full list of calculators and key IDs is provided below:
| No | key | Calculator |
|---|---|---|
| 1 | 036e8e9a-cbc8-47d8-b123-c8b5867fbf20 | Calculated heat of formation |
| 2 | 4d251795-5ce3-4dd9-b51e-fd73b8268815 | Diameter effective |
| 3 | 1804a854-9041-4495-9931-7414c22a5e49 | Diameter maximum |
| 4 | 4ea82d5b-449a-4a37-aba1-1205757440ea | Diameter minimum |
| 5 | 3d368015-29ba-4732-83eb-e8dbcaceedc5 | Dipole moment |
| 6 | 8972176e-2f79-48c3-afa2-9a490107ff94 | Electronegativity |
| 7 | c3f07bc4-04ec-4559-a591-dc3d43184b9a | GAP Energy |
| 8 | 69743ffc-6464-4940-a391-f15aa46e6463 | Geometric info Wiener index |
| 9 | 79a77fbc-0293-4175-8971-1be40a49e0ef | Geometric Wiener index |
| 10 | 1ef22f57-67ef-47c7-9256-86f8aaa09752 | HOMO Energy |
| 11 | 0f74bf52-4574-419e-911e-3cbbaa40c546 | LUMO Energy |
| 12 | fc50f3d8-fe38-4658-8431-9ca643f5b3d4 | Maximum distance |
| 13 | d9f4b140-9122-4d0a-b783-6ff716d3812d | Maximum donor delocalizability |
| 14 | c7479fe4-9422-407c-bd4f-6ffe4cf8b8be | Planarity |
| 15 | 5c3b7c38-3c68-4107-8c4f-b6a577f109ff | Planarity conjugated |
| 16 | 1a7b9402-20bb-4504-906f-718b070fc1d9 | VdW surface |
| 17 | 807187a3-963c-481f-9d76-290ddb8cd00a | VdW surface DPSA1 |
| 18 | 5f5232f0-50aa-4701-9da2-c326041a7fbb | VdW surface DPSA2 |
| 19 | 9452c7e2-3faa-4e5e-bdd0-edb4caea17c0 | VdW surface DPSA3 |
| 20 | 2c50bb51-b746-4a0d-99cb-8c74aa6897be | VdW surface PNSA1 |
| 21 | dedc426d-8d5e-4c14-a0dc-c5499f2420dd | VdW surface PNSA2 |
| 22 | 660fa11d-34d9-44b6-bd05-7d981e85195d | VdW surface PNSA3 |
| 23 | 348dff55-97ac-4b2d-8ca2-05d4a792dbfa | VdW surface PPSA1 |
| 24 | 6f03a50c-4042-4925-bfc5-9948ac80e1f0 | VdW surface PPSA2 |
| 25 | 5c9e9233-c1b5-44f9-acdf-3e7f3deaf284 | VdW surface PPSA3 |
| 26 | 992719d7-fb72-4bf0-b6e9-a90f6119e9a2 | VdW volume |
| 27 | edbc2aff-a3dc-48a1-afc2-cf0ff9906ec7 | Volume Polarizability |
| 28 | 6ff39f26-51a1-4b6a-b088-0515958bcaa7 | (Q) Acidic pKa (Chemaxon) |
| 29 | af55961b-adc3-438c-8925-cb06f84839fd | (Q) Basic pKa (Chemaxon) |
| 30 | 06aac1c2-d817-4509-a691-f0f508e5b4ef | Acidic pKa (OASIS composite calculator) |
| 31 | f82c7750-0abd-45a3-a0da-a797015fb3ea | Acidic pKa (OASIS Consensus) |
| 32 | 34f5bbe7-10fd-457d-b279-3e41e9cde208 | Acidic pKa (OASIS Electric) |
| 33 | 3ac09b97-c12c-449b-bf2a-b45eeabbdc45 | Acidic pKa (OASIS Regression) |
| 34 | 451a39fb-59c9-4d09-a491-b00c72bf6f8b | Amino acids pKa (OASIS Regression) |
| 35 | 9bb20642-1f3b-4d2d-acba-0d6d4b688f92 | BAF |
| 36 | f272f5da-b806-4e82-8450-5f1b6787b68d | BAF (lower trophic) |
| 37 | a561e542-a9e9-4088-a185-d38c40892d61 | BAF (mid trophic) |
| 38 | 33784cff-0ecb-480c-bac4-2ba26f766da0 | BAF (upper trophic, biotransformation rate is zero) |
| 39 | d02d698c-aa78-436b-acc3-cd64a604b1d7 | BAF (upper trophic) |
| 40 | 2f741ad2-6b02-40a2-a515-b4fd9b3d3f73 | Basic pKa (OASIS Regression) |
| 41 | 46b6e16b-40c0-4038-be12-0a219421b259 | BCF |
| 42 | 2a5e2a0c-4297-4d55-b47b-8ab806bb606c | BCF (lower trophic) |
| 43 | 1fb5f79b-a392-4a51-af21-c12ad2ca2798 | BCF (mid trophic) |
| 44 | 594eed30-cd2b-4dbd-a292-464605e1b4fd | BCF (upper trophic, biotransformation rate is zero) |
| 45 | 2b094e5c-0418-4276-a51a-3acb8f4dee92 | BCF (upper trophic) |
| 46 | ae2c0208-7446-40fa-a717-90b4cb5c0f69 | Bio Half-Life |
| 47 | a175721a-26c8-4efe-9fd2-58b8b9501ea8 | Biodeg probability (Biowin 1) |
| 48 | 26fa8f20-a641-4694-984a-cf0916a96582 | Biodeg probability (Biowin 2) |
| 49 | 2214f1e7-d6a4-44e4-b9b8-4f83ee718438 | Biodeg probability (Biowin 5) |
| 50 | d68d4ae3-6e41-4985-899c-fb54f0bd7aed | Biodeg probability (Biowin 6) |
| 51 | a250a49f-10d6-4022-887d-89fa6d9c4549 | Biodeg probability (Biowin 7) |
| 52 | ff21291e-b0ae-41ae-b875-5099850cee1f | BioHC Half-Life |
| 53 | aeaeede6-6140-4d2c-a0cb-6cbffed9cd56 | Biotransformation Half-Life |
| 54 | 8ef98a7f-b34b-49f4-931c-08e451c410b7 | Boiling point |
| 55 | c810f6a2-b524-42c0-8e7a-b90a21b8e7cb | Exp Boiling Point |
| 56 | 9f32f266-c291-4a33-abf9-3a40f6093959 | Exp Henrys Law Constant |
| 57 | c528e5b7-4af2-461b-b8f0-12fd3646c7c6 | Exp Log P |
| 58 | d2042be6-b33f-425a-9c9e-676e079f23f5 | Exp Melting Point |
| 59 | db67dc5d-8184-4f1e-ae06-59fd1d762759 | Exp NO3 rate constant |
| 60 | a0177de0-be88-463e-ab7e-d29bc1b68625 | Exp OH rate constant |
| 61 | 425bac7f-e6e6-466f-9109-3f1b0fb29adc | Exp Ozone rate constant |
| 62 | e9860770-1101-44b1-8c4b-7bcd6186b29e | Exp Vapor Pressure |
| 63 | 1566ef0c-4ac6-4b0b-aadf-a4f29e8f3367 | Exp Water Solubility |
| 64 | d1746575-3733-47ee-a43a-2a127d281aa5 | FM advection air |
| 65 | b38156ed-a833-45dc-8880-ed0d1dd35a29 | FM advection sediment |
| 66 | 183d2e2f-2dcd-48f6-8bd7-8311e32720c4 | FM advection soil |
| 67 | 55ffc4c8-a9fa-49bb-a48a-d795d1a5c097 | FM advection time |
| 68 | 6b60006b-6b4d-4239-bf78-edd57ca6b693 | FM advection water |
| 69 | 59558eb1-dc32-424c-84d7-d023148ae8a3 | FM emissions air |
| 70 | f1cced06-0dd6-45df-8285-080cbe6c2f80 | FM emissions sedmient |
| 71 | 9a447f9c-9d64-4984-9d55-a5284c26ad3c | FM emissions soil |
| 72 | 46bfefbb-928d-4f37-8426-334ab675819e | FM emissions water |
| 73 | 44520273-fabd-42c4-820f-43f4115eb28c | FM fugacity air |
| 74 | 9d7410fb-591a-4b20-aa6d-6e9cf049418d | FM fugacity sediment |
| 75 | 71162ccd-66e3-4342-83ec-9cba1a45671f | FM fugacity soil |
| 76 | 53215389-fd91-4c8c-92e7-2c386814de61 | FM fugacity water |
| 77 | ff199f03-2c7d-4f19-80aa-a7d5a07a024a | FM half-life air |
| 78 | e76930cc-706f-40a4-9d3b-8c77b9cb4eef | FM half-life sediment |
| 79 | 0b471191-558f-45ab-9027-170045b01700 | FM half-life soil |
| 80 | 5f58d661-f8a7-4bcf-8e5d-8199ff5123e7 | FM half-life water |
| 81 | 7cfc1fe8-2f04-4f9b-9b9e-ee6e326ae002 | FM mass amount air |
| 82 | f681a891-3b17-424e-88c3-0a332c274d00 | FM mass amount sediment |
| 83 | ff29bccf-3944-48c7-9279-9f19db4a52d2 | FM mass amount soil |
| 84 | e1bc24e7-73c2-4638-ae54-913a99308d10 | FM mass amount water |
| 85 | a5145b2b-71db-4772-b30b-77df3bef6208 | FM percent advected |
| 86 | f5623c51-9f40-4586-b74b-3d77e9e52bfc | FM percent reacted |
| 87 | 923ae9b5-a5b3-420d-8fe5-dc8840a4a25f | FM persistence time |
| 88 | fad94e4e-c8d4-4650-8be5-98c31020eb98 | FM reaction air |
| 89 | 7b797845-457d-4d05-a540-40aa8ab6e536 | FM reaction sediment |
| 90 | 83b4bf49-eb54-43d1-b2fa-87f81ab04d63 | FM reaction soil |
| 91 | bc616d24-d20d-4317-b243-a3c588fc8a33 | FM reaction time |
| 92 | 0f74b5fb-bc78-490e-816a-4ac01c3b4329 | FM reaction water |
| 93 | a5aa91d5-6d28-4d51-88f3-0ec3e5133bed | GSH Reactivity |
| 94 | 1f4dbfde-b9dd-448c-a2da-c949277e0dd6 | Half-Life (Model Lake) |
| 95 | 20cce1cd-8e39-46da-8c63-229691d5bbaf | Half-Life (Model River) |
| 96 | 2d8063ed-0fc1-47d3-9932-db3790b0c696 | Half-Life (Observed metabolism) |
| 97 | 5231e80b-4ba3-493c-9e43-27ab2bee405d | Henrys Law Constant (Bond Method) |
| 98 | bcaf3d05-13b1-4adf-aee2-0ace456a4cd7 | Henrys law Constant (Group Method) |
| 99 | 7f667b37-8996-459d-bcd5-c1ea5f6b49c1 | Hydrolysis half-life (pH 6.5-7.4) |
| 100 | 925d9437-38a5-45b2-a632-6fd9ee0bc4c0 | Ka Half-Life (pH 7) |
| 101 | dcfc8db9-b589-47c0-808a-d399aa9df64a | Ka Half-Life (pH 8) |
| 102 | c9a2e0a8-13fc-456a-80e9-ea138f7c13e9 | Kb half-life (pH 7) |
| 103 | d74de08b-88f8-4987-8965-0cc8c7bcd4ad | Kb half-life (pH 8) |
| 104 | 363136e6-bfa4-4f4c-8855-d08bf998da27 | kM |
| 105 | 617bc4ae-09c4-4ed1-b7b2-62e4ecab29be | Koc (Log Kow) |
| 106 | 614e937a-1825-4aac-84b3-f0fbcac6c371 | Koc (MCI) |
| 107 | de85401f-2ddc-437c-99a7-edfb637e1852 | Kp (Mackay method) |
| 108 | 2f290f09-d86d-41dc-b22e-e7102d7304b4 | Kp (Octanol/air (Koa) model) |
| 109 | ebb921a6-a46a-4f13-9682-e06842d4ec47 | Lipid Solubility |
| 110 | 3ace2a92-d8df-4702-8e43-6a2c2d9d8698 | log BCF max |
| 111 | 80793efd-f61b-4a11-a2cd-509835c48695 | Log Koa (Air-water partition coefficient model) |
| 112 | 44dff8ec-d2eb-49d8-824a-70fc73a4e431 | Log Koa (Henry's law constant model) |
| 113 | 41552380-4d5d-4eab-bee0-03774c0eabb6 | log Kow |
| 114 | 6a2527dc-0e12-4404-8351-ace5154f42f3 | Mean Melting Point |
| 115 | 7b31e035-c1e0-4345-9626-00e17d0df158 | Melting Point (Adapted Joback Method) |
| 116 | b044db97-2bee-4357-be63-000fcd481923 | Melting point (Gold and Ogle method) |
| 117 | 5af55e42-ba54-4133-8dd5-c21403075b40 | Molar refraction I |
| 118 | 6506737b-c005-4e39-94dd-d07ceff1f06d | Molar refraction II |
| 119 | 5201c805-e2c7-49a2-bb50-d2dfc7eb8f16 | Molecular Weight |
| 120 | 2583b370-d47f-4a7c-9124-2a77e52025c6 | Number of aromatic bonds |
| 121 | cf4c1868-7175-4fd5-ae35-98bed29e43f1 | Number of cyclic bonds |
| 122 | 7cbec8b9-f13b-431e-89ea-b427cbccdf5a | Number of double bonds |
| 123 | 4fc77382-852a-4267-812b-cc3addd2a871 | Number of heavy atoms |
| 124 | 02c7deb7-8b97-42b0-8f10-b514bfed41b6 | Number of nitro groups |
| 125 | 22bd1f84-e7b6-47bd-b063-70d6e0ac3ed4 | Number of rings |
| 126 | 2f548a7a-5e28-431a-ab26-7c43f6813348 | Number of single bonds |
| 127 | 0b4681d0-d53f-4fb8-ba7f-11ce430e706e | Number of single bonds (with H) |
| 128 | 7e2c037a-f7c5-49e7-a80e-0930ab5467c2 | OVERALL OH Half-life |
| 129 | 730ad5f4-f29e-4dde-8ed2-0cf5afb698f4 | OVERALL OH rate constant |
| 130 | 11d0eb5c-c12c-4454-b0d3-f941518ec8d4 | OVERALL OZONE Half-life |
| 131 | 4b236c83-3ce9-4902-b7de-7efa2c2ab7bb | OVERALL OZONE rate constant |
| 132 | d46b249c-11b4-4fb9-a147-b1bd815c4fdf | phi (Junge-Pankow model) |
| 133 | 39f0f6c8-96c1-4d3b-ad8c-8d6841f40676 | phi (Mackay model) |
| 134 | 8021fad0-a401-475b-af69-0f7a5d2ec871 | phi (Octanol/air (Koa) model) |
| 135 | 1c4f7a1d-5f60-46f1-822f-c740430c1c64 | Primary biodeg (Biowin 4) |
| 136 | 8a60f10c-d448-415f-80e7-2410234d2dc3 | Ready Biodegradability Prediction |
| 137 | 26d2aecb-bc27-425c-bbdd-5a988be02739 | Relative number of N atoms |
| 138 | 9dc64fed-3cc1-413a-a62a-c4da7ae036a2 | Selected Melting Point |
| 139 | aee3c2be-eb11-4abc-8cf8-2c2175568d3b | Selected Vapor Pressure |
| 140 | 7ad07f45-3232-4c9e-abbd-aa13eea1f0f9 | Similarity |
| 141 | c3b10444-221a-424a-b00d-d50e1085db58 | STP FM (Total biodegradation) |
| 142 | 277ef2b8-df72-4e74-a805-9c61aa1a9aad | STP FM (Total removal) |
| 143 | 927fccab-a942-472e-a2d0-96b989b9f6ce | Subcooled liquid Vapor Pressure |
| 144 | caa133cb-e996-4593-81a1-d5db7c380b34 | Surface Tension |
| 145 | ec05e8c5-79b3-44cb-bbd8-144b646f3b57 | Total Kb |
| 146 | c4a6d74b-fa52-45d1-8e98-f329e6334a95 | Ultimate biodeg (Biowin 3) |
| 147 | 7fbe8bfb-1425-4a11-8113-ec183203c073 | Vapor Pressure (Antoine method) |
| 148 | c7dc2a96-b737-48bf-8bf0-604469d2b482 | Vapor Pressure (Mackay method) |
| 149 | 89be8944-dbf5-48a0-9d64-b851727a8996 | Vapor Pressure (Modified Grain Method) |
| 150 | fbdbb4ca-3ece-4047-9c74-6559e4b7fa4d | Water Solubility |
| 151 | 0cb28eb0-77e1-458d-91eb-35f294f0c32a | Water Solubility (fragments) |