How to use ChemPrice
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.
Getting started
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 chemprice import PriceCollector
pc = PriceCollector()
Requesting an API key
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.
Enter the API key for each integrator
Now that 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. ChemSpace and Mcule support only API keys.
pc.setMolportUsername("john.spade")
pc.setMolportPassword("fasdga34a3")
To check the status of each key, run the :
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.
In these examples, we’re only talking about the Molport connection;
for ChemSpace and MCule, the approach is the same. You need to use
the setChemSpaceApiKey() and setMCuleApiKey() functions, such as :
pc.setChemSpaceApiKey(<chemspace_api_key>)
pc.setMCuleApiKey(<mcule_api_key>)
Price Search
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 collect() to obtain the price information
found on the molecule. 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: moles, grams, and liters.
all_prices = pc.collect(smiles_list)
The output will be a dataframe containing all price information of the molecules in the search list.
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 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 for 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 |