Material
Usage
- Searches by name if the node doesn't exist it creates it otherwise updates it
- Idempotent operation
from cript import *
mat1=Material(name="col1")
proj = Project(
name="Change Project Name",
material=[mat1]
)
print(proj)
Attributes
| attribute |
type |
example |
description |
required |
vocab |
| name |
str |
|
unique name of the material |
t |
|
| component |
list[Material] |
|
list of component that make up the mixture |
|
|
| property |
list[Property] |
|
material properties |
|
|
| computational_forcefield |
list[ComputationalForcefield] |
|
computation forcefield |
Conditional |
|
| keyword |
str |
[thermoplastic, homopolymer, linear, polyolefins] |
words that classify the material |
|
Name |
| notes |
str |
"my awesome notes" |
miscellaneous information, or custom data structure |
|
|
| amino_acid |
str |
"LeuProHis" |
if the material is an amino acid sequence, list it. |
Conditional |
|
| bigsmiles |
str |
"CC{[$][$]CC[$][]}" |
BigSMILES string for polymer |
Conditional |
|
| chem_formula |
str |
"C22H33NO10" |
Chemical formula of the material or monomer |
Conditional |
|
| chem_repeat |
str |
"C=Cc1ccccc1" |
Chemical formula of the repeat unit |
Conditional |
|
| chemical_id |
str |
"126094" |
Unique chemical ID |
Conditional |
|
| inchi |
str |
"InChI=1S/H2O/h1H2" |
InChI string of the chemical |
Conditional |
|
| inchi_key |
str |
"XLYOFNOQVPJJNP-UHFFFAOYSA-N" |
InChI key of the chemical |
Conditional |
|
| lot_number |
str |
"123" |
Lot number of the chemical |
Conditional |
|
| pubchem_cid |
int |
962 |
PubChemID of the chemical |
Conditional |
|
| smiles |
str |
"O" |
Smiles string of the chemical |
Conditional |
|
| vendor |
str |
"fisher scientific" |
Vendor the chemical was purchased from |
Conditional |
|
Delete
Generic Deletion