pyionics 0.4.2

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pyIonics Python Library Documentation

Installation

pip install pyionics

About package

This package is a specialized tool for downloading datasets from ilthermo.org, converting them to CSV or TSV files, merging datasets, and adding SMILES information to your data.

Why you should use this package?

1. property ids update for each updating of ilthermo.org site
2. Converting csv and tsv
3. adding smiles
4. clean dirty json data for converting to other formats
5. merge datasets

Usage

First, import the library in your Python code:

import pyionics as pyi

Retrieve Idsets Data

Use the getIdsets function to retrieve data:

pyi.getIdsets(
    prop="",          # property short name (e.g., 'dens')
    data_path=None,   # optional: path to your data
    cmp="",           # component name (e.g., 'benzene')
    ncmp="0",         # component number: 0=all, 1=pure, 2=binary, 3=triple
    year="",          # publish year
    auth="",          # author name
    keyw=""           # keyword
)

getIdsets Parameters

Parameter	Description	Example
prop	Property short name	dens
cmp	Component name	benzene
ncmp	Component number	1, 2, 3
year	Publish year	2020
auth	Author name	Smith
keyw	Keyword	ionic

• prop: Use the short version of the property name (see below).
• ncmp: 0 = all, 1 = pure, 2 = binary, 3 = triple.

Retrieve Datasets

Use the getData function to retrieve specific datasets.
When you call getData, it will collect all datasets matching your criteria (using getIdsets internally) and save them as JSON files in a newly created data folder in your working directory.

pyi.getData(
    prop=None,        # property short name (e.g., 'dens')
    data_path=None,   # optional: path to your data
    cmp="",           # component name (e.g., 'benzene')
    ncmp="0",         # component number: 0=all, 1=pure, 2=binary, 3=triple
    year="",          # publish year
    auth="",          # author name
    keyw=""           # keyword
)

Note: getData has the same parameters as getIdsets. See the table above for details.

Property List

Only short versions of property names are available for the getIdsets and getData functions.

When you use getIdsets, the output will be saved as a JSON file in a newly created data folder in your working directory. The output file is named as {prop}_idsets_{other parameters}.json, where {prop} is the short property name and {other parameters} reflect your query.

Property Name	ID	Short
activity	BPpY	a
osmotic-coefficient	VjHv	phi
composition-at-phase-equilibrium	dNip	Xpeq
eutectic-composition	MbEq	Xeut
henrys-law-constant	lIUh	Hc
ostwald-coefficient	eCTp	L
tieline	neae	tline
upper-consolute-composition	WbZo	Xucon
critical-pressure	BPNz	Pc
critical-temperature	rDNz	Tc
lower-consolute-temperature	qpSz
upper-consolute-pressure	MvMG	Pucon
upper-consolute-temperature	bRXE	Tucon
apparent-enthalpy	cpbY	Hap
apparent-molar-heat-capacity	teHk	capm
enthalpy-of-dilution	rTYh	Hdil
enthalpy-of-mixing-of-a-binary-solvent-with-component	aeiA	Hmix
enthalpy-of-solution	VTiT
excess-enthalpy	brzp	Hex
partial-molar-enthalpy	Sqxi	Hpm
partial-molar-heat-capacity	mFmK
enthalpy	tnYd	H
enthalpy-function	kthO	HvT
entropy	qdUt	S
heat-capacity-at-constant-pressure	IZSt	cp
heat-capacity-at-constant-volume	KvgF	cv
heat-capacity-at-vapor-saturation-pressure	zJIE	cpe
enthalpy-of-transition-or-fusion	CXUw	Hfus
enthalpy-of-vaporization-or-sublimation	iaOF	Hvap
equilibrium-pressure	SwyC	Peq
equilibrium-temperature	ghKa	Teq
eutectic-temperature	lnrs	Teut
monotectic-temperature	LUaF	Tmot
normal-melting-temperature	NmYB	Tm
interfacial-tension	YQDr	s
refractive-index	bNnk	n
relative-permittivity	imdq	rperm
speed-of-sound	NlQd	sos
surface-tension-liquid-gas	ETUw	slg
binary-diffusion-coefficient	HooV
electrical-conductivity	Ylwl	econd
self-diffusion-coefficient	jjnq	Dself
thermal-conductivity	pAFI	Tcond
thermal-diffusivity	KTcm	Dterm
tracer-diffusion-coefficient	vBeU	Dtrac
viscosity	PusA	visc
normal-boiling-temperature	hkog	Tb
vapor-or-sublimation-pressure	HwfJ
adiabatic-compressibility	WxCH	kS
apparent-molar-volume	zNjL	Vapm
density	JkYu	dens
excess-volume	psRu	Vex
isobaric-coefficient-of-volume-expansion	hXfd	aV
isothermal-compressibility	Bvon	kT
partial-molar-volume	LNxL	Vpm

Convert Functions

After retrieving datasets with an idsets request, the data is saved as a JSON file. The pyionics library provides functions to convert these JSON files to CSV or TSV formats using convert2csv and convert2tsv. Note that merging datasets and adding SMILES information require the data to be in CSV format.

Just write the folder name located inside the data folder; do not include data as the parent directory.To convert files, use the following functions:

Convert to CSV:

    pyi.convert2csv(folder_name='', file_name='')
    # Converts a JSON file to CSV format
    # Only one of the parameters (`folder_name` or `file_name`) is required.

Convert to TSV:
```python
    pyi.convert2tsv(folder_name='', file_name='')
    # Converts a JSON file to TSV format
    # Only one of the parameters (`folder_name` or `file_name`) is required.

Add SMILES

Note : getSmiles function runs just csv files. Also for folder_name parameter it shoud start with csv_ (other case function do not works right).

    pyi.addSmiles(folder_name='', file_name='')

Merge datasets

MergeFIles is function to merge datasets in folder

    pyi.mergeFiles(folder_name)