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chemsynthcalc-1.0.8
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مشاهده بیشتر
تبلیغات ما
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مشاهده بیشتر
تبلیغات ما
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مشاهده بیشترتوضیحات
Python package for calculating the masses of substances required for chemical synthesis directly from the reaction string. It includes solutions for all intermidiate steps, including chemical formula parsing, molar mass calculation and reaction balancing with different matrix methods.
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | chemsynthcalc-1.0.8 |
| نام | chemsynthcalc |
| نسخه کتابخانه | 1.0.8 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | - |
| ایمیل نویسنده | Egor Syrov <syrov@unn.ru> |
| آدرس صفحه اصلی | - |
| آدرس اینترنتی | https://pypi.org/project/chemsynthcalc/ |
| مجوز | - |
# Chemical synthesis calculator
Python package for calculating the masses of substances required for chemical synthesis directly from the reaction string. It includes solutions for all intermediate steps, including chemical formula parsing, molar mass calculation and reaction balancing with different matrix methods.
## Prerequisites
* [Python](https://www.python.org/downloads/) 3.8+
* [SciPy](https://scipy.org/)
* [NumPy](https://numpy.org/)
## Installation
Install from [pypi](https://pypi.org/project/chemsynthcalc/):
`pip install chemsynthcalc`
After installation, run test to make sure everything works properly:
```Python
import chemsynthcalc
chemsynthcalc.run_test()
```
## Documentation
[Read the documentation](https://syrov-egor.github.io/chemsynthcalc/)
## Example use
Let's say that we need to prepare 3 grams of [YBCO](https://en.wikipedia.org/wiki/Yttrium_barium_copper_oxide) by solid-state synthesis from respective carbonates. The reaction string will look something like this (to simplify, let's leave it without oxygen nonstoichiometry):
```Python
from chemsynthcalc import ChemicalReaction
reaction_string = "BaCO3 + Y2(CO3)3 + CuCO3 + O2 → YBa2Cu3O7 + CO2"
```
Now, we can create a chemical reaction object of the `ChemicalReaction` class, which will be used in the calculation. We need to specify the arguments for our particular case:
```Python
reaction = ChemicalReaction(
reaction = reaction_string, # our reaction string
target = 0, # index of target compound in the product list
target_mass = 3, # desired mass of target compound,
mode = "balance" # mode of coefficients calculations,
)
```
Now, to perform the automatic calculation, all we need to do is to put:
```Python
reaction.print_results(print_rounding_order=4)
# assuming that we use analytical balances with 4 digit presicion
```
And we get our output in the console:
```
initial reaction: BaCO3+Y2(CO3)3+CuCO3+O2→YBa2Cu3O7+CO2
reaction matrix:
[[1. 0. 0. 0. 2. 0.]
[1. 3. 1. 0. 0. 1.]
[3. 9. 3. 2. 7. 2.]
[0. 2. 0. 0. 1. 0.]
[0. 0. 1. 0. 3. 0.]]
mode: balance
coefficients: [8, 2, 12, 1, 4, 26]
normalized coefficients: [2, 0.5, 3, 0.25, 1, 6.5]
balanced by algorithm: inverse
is balanced: True
final reaction: 8BaCO3+2Y2(CO3)3+12CuCO3+O2→4YBa2Cu3O7+26CO2
final reaction normalized: 2BaCO3+0.5Y2(CO3)3+3CuCO3+0.25O2→YBa2Cu3O7+6.5CO2
target: YBa2Cu3O7
BaCO3: M = 197.3380 g/mol, m = 1.7773 g
Y2(CO3)3: M = 357.8360 g/mol, m = 0.8057 g
CuCO3: M = 123.5540 g/mol, m = 1.6692 g
O2: M = 31.9980 g/mol, m = 0.0360 g
YBa2Cu3O7: M = 666.1970 g/mol, m = 3.0000 g
CO2: M = 44.0090 g/mol, m = 1.2882 g
```
Now, we've got all the masses ready for our planned synthesis!
## Features
* Formula parsing
```Python
from chemsynthcalc import ChemicalFormula
print(ChemicalFormula("C2H5OH").parsed_formula)
#{'C': 2.0, 'H': 6.0, 'O': 1.0}
```
* Calculation of the molar mass
```Python
print(ChemicalFormula("C2H5OH").molar_mass)
#46.069
```
* [Mass](https://en.wikipedia.org/wiki/Mass_fraction_(chemistry)), [atomic](https://en.wikipedia.org/wiki/Mole_fraction), and [oxide](https://d32ogoqmya1dw8.cloudfront.net/files/introgeo/studio/examples/minex02.pdf) percent calculations with `mass_percent`, `atomic_percent` and `oxide_percent` properties of `ChemicalFormula`.
* Auto-balancing chemical equations by 4 different matrix methods in `"balance"` mode:
```Python
from chemsynthcalc import ChemicalReaction
reaction_string = "K4Fe(CN)6 + KMnO4 + H2SO4 = KHSO4 + Fe2(SO4)3 + MnSO4 + HNO3 + CO2 + H2O"
print(ChemicalReaction(reaction_string, mode="balance").final_reaction)
#"10K4Fe(CN)6+122KMnO4+299H2SO4=162KHSO4+5Fe2(SO4)3+122MnSO4+60HNO3+60CO2+188H2O"
```
* Calculation of masses for user-defined coefficients in `"force"` (calculates regardless of balance) and `"check"` (checks if reaction is balanced by user-defined coefficients) modes.
```Python
print(ChemicalReaction("BaCO3+TiO2=BaTiO3", mode="force").masses) #we can drop CO2 product and still get masses in this mode.
#[0.84623961, 0.34248308, 1.0]
```
```Python
print(ChemicalReaction("2H2+O2=2H2O", mode="check").coefficients) #we can be sure that reaction is balanced with our coefficients in this mode
#[2, 1, 2]
```
Setting the coefficients directly into `ChemicalReaction` instance:
```Python
reaction = ChemicalReaction("H2+O2=H2O", mode="check")
reaction.coefficients = [2,1,2]
print(reaction.coefficients)
#[2, 1, 2]
print(reaction.is_balanced)
#True
```
* Calculation of coefficients with `ChemicalReaction.balance_reaction()` method individually by each of 4 different algorithms (inverse, general pseudoinverse, partial pseudoinverse and combinatorial algorithms).
* Export of results of both `ChemicalFormula` and `ChemicalReaction` into .txt file (with `.export_to_txt()`), into JSON object (with `.as_json()`) or JSON file (with `.export_to_json()`).
## License
The code is provided under the MIT license.
## Contact
If you have any questions, please contact **Egor Syrov** at syrov_ev@mail.ru or
create an issue at github https://github.com/Syrov-Egor/chemsynthcalc/issues.
نیازمندی
| مقدار | نام |
|---|---|
| - | scipy>=1.8 |
زبان مورد نیاز
| مقدار | نام |
|---|---|
| >=3.8 | Python |
نحوه نصب
نصب پکیج whl chemsynthcalc-1.0.8:
pip install chemsynthcalc-1.0.8.whl
نصب پکیج tar.gz chemsynthcalc-1.0.8:
pip install chemsynthcalc-1.0.8.tar.gz