ChemPrice is a software designed to simplify the gathering of pricing data from more than 100 suppliers by integrating with ChemSpace, Mcule, and Molport platforms. It ensures uniformity in pricing units, providing comprehensive and optimized pricing details for specified compounds.
You can find the detailed features and examples in the following link: User Manual.
ChemPrice is also available as a web application. You can use it at the following link: Web Application.
ChemPrice can be installed using pip by running:
pip install chemprice
First, let's create a list of molecules in SMILES notation to be searched:
smiles_list = ["CC(=O)NC1=CC=C(C=C1)O", "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O", "O=C(C)Oc1ccccc1C(=O)O"]Next, create an instance from the PriceCollector class. Using this instance, we'll be able to connect to the various integrators and then launch a search on the list of SMILES entered.
from chemiprice import PriceCollector
pc = PriceCollector()To access integrators' data, we need to be able to connect to their API.
If you don't have an API key yet, you can request one via the following links: Molport, ChemSpace and MCule.
Now, an instance from the PriceCollector class has been created, we need to connect to one
or more integrators via an API key.
Connection to Molport via API key (the following credentials are examples from Molport API documentations, and users need to obtain their personal credentials from Molport platform):
pc.setMolportApiKey("880d8343-8ui2-418c-9g7a-68b4e2e78c8b")In the case of Molport, it's also possible to log in with a login and password.
pc.setMolportUsername("john.spade")
pc.setMolportPassword("fasdga34a3")To check the status of each key, run the following method :
pc.status()Possible Outputs
# Username/Password and API Key are Set:
Status: Molport: both credentials are set.
# Only Username/Password or API Key is Set:
Status: Molport: credential is set.
# No Credential is Set:
Status: Molport: no credential is set.Similar to the Molport connection, for ChemSpace and MCule, the approach is the same. However, ChemSpace and MCule require only an API key. You need to use
the :mod:setChemSpaceApiKey() and :mod:setMCuleApiKey() functions, such as :
pc.setChemSpaceApiKey(<chemspace_api_key>)
pc.setMCuleApiKey(<mcule_api_key>)Before starting the price search, check the validity of the API keys entered.
pc.check()Possible Outputs:
# API Key is Set and correct:
Check: Molport API key is correct.
# API Key is Set but not correct:
Check: Molport API key is incorrect.If the credentials checked are correct, then it's possible
to run the method :mod:collect() to obtain the price information
found for the molecules. The prices are given in USD according to
the units and quantity entered by the vendor. The units of measurement
for quantities are categorized into three families: mols, grams, and liters.
all_prices = pc.collect(smiles_list)The output will be a dataframe containing all price information about the molecule.
| Input Smiles | Source | Supplier Name | Purity | Amount | Measure | Price_USD |
|---|---|---|---|---|---|---|
| CC(=O)NC1=CC=C(C=C1)O | Molport | "ChemDiv, Inc." | >90 | 100 | mg | 407.1 |
| CC(=O)NC1=CC=C(C=C1)O | Molport | MedChemExpress Europe | 98.83 | 10 | g | 112.8 |
| CC(=O)NC1=CC=C(C=C1)O | Molport | TargetMol Chemicals | 100.0 | 500 | mg | 50.0 |
With the :mod:selectBest() function, we can select the best prices for each molecule. In fact, for each
unit of measurement (mol, gram, and liter) the results are calculated separately to find the best quantity/price ratio.
pc.selectBest(all_prices)The output will be a dataframe containing only the best quantity/price ratio of each molecule.
| Input Smiles | Source | Supplier Name | Purity | Amount | Measure | Price_USD | USD/g | USD/mol |
|---|---|---|---|---|---|---|---|---|
| CC(=O)NC1=CC=C(C=C1)O | Molport | Cayman Europe | >=98 | 500 | g | 407.1 | 0.22 | |
| O=C(C)Oc1ccccc1C(=O)O | Molport | Cayman Europe | >=90 | 500 | g | 112.8 | 0.1606 | |
| O=C(C)Oc1ccccc1C(=O)O | Molport | Life Chemicals Inc. | >90 | 20 | micromol | 50.0 | 3950000.0000000005 |
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