https://github.com/ippras/lipid
Lipid library
https://github.com/ippras/lipid
lipid
Last synced: 8 months ago
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Lipid library
- Host: GitHub
- URL: https://github.com/ippras/lipid
- Owner: ippras
- Created: 2024-12-19T04:54:25.000Z (over 1 year ago)
- Default Branch: main
- Last Pushed: 2025-02-26T05:46:21.000Z (over 1 year ago)
- Last Synced: 2025-02-26T06:28:01.038Z (over 1 year ago)
- Topics: lipid
- Language: Rust
- Homepage:
- Size: 22.8 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.adoc
Awesome Lists containing this project
README
= Lipid library
== Index
`None`:: любое количество связей с неизвестными индексами
`Some(Some(0) (Some(None))`:: одна связь с неизвестным индексом
`Some(Some(NonZeroI8))`:: одна связь с известным индексом
== Identifier
`None`:: любая связь
`S`:: насыщенная связь
`U`:: ненасыщенная связь
`UC`:: ненасыщенная цис связь
`UT`:: ненасыщенная транс связь
`D`:: ненасыщенная двойная связь
`DC`:: ненасыщенная двойная цис связь
`DT`:: ненасыщенная двойная транс связь
`T`:: ненасыщенная тройная связь
`TC`:: ненасыщенная тройная цис связь
`TT`:: ненасыщенная тройная транс связь
FA C*:*
SFA C*:0
MUFA C*:1
PUFA C*:2+
"CCCCCCCCCCCCCCCC(=O)O"
"CCCCCCCCCCCCCCCCCC(=O)O"
Oleic "CCCCCCCCC=CCCCC(=O)O"
Omega -> CCC=CCC=CCC=CCCCCCCCC(=O)O <- Delta
W3 C*:1+[*,D-3]
W6 C*:1+[*,D-6]
W9 C*:1+[*,D-9]
C18:3[D9,D12,D15]
FA *:* [{None, None}]
SFA *:0= [{None, S}]
MUFA 1+:1= [{0, U}, {None, S}]
PUFA 2+:2+ [{0, U}, {0, U}, {None, S}]
15:1= [{0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, S}, {0, U}]
ω3 3+:1+ [{-3, U}, {-2, S}, {-1, S}, {None, None}]
ω6 6+:1+ [{-6, U}, {-5, S}, {-4, S}, {-3, S}, {-2, S}, {-1, S}, {None, None}]
ω9 9+:1+ [{-9, U}, {-8, S}, {-7, S}, {-6, S}, {-5, S}, {-4, S}, {-3, S}, {-2, S}, {-1, S}, {None, None}]
Index
None: any unknown indices
Some(0): one unknown index
Some(x): one known index
PUFA
Series::from_iter([None, 1, None, 1, None])
Series::from_iter([None, U, None, U, None])
== Use
=== Fatty acid
.Linolenic acid
[source]
Omega -> CCC=CCC=CCC=CCCCCCCCC(=O)O <- Delta
- **Decanoic acid, methyl ester**: `InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3`
- **9-Octadecynoic acid**: `InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)`
- **formic acid**: `InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)`
- **(9Z,12Z)-octadeca-9,12-dienoic acid**: `InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-`
- **(9E,12E)-octadeca-9,12-dienoic acid**: `InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+`
Formula: "C18H32O2"
DoubleBondStereo: [{start: 7, end: 6, parity: false}, {start: 10, end: 9, parity: false}]
=== Triacylglycerol
== Build
[source,shell]
cargo build --features=polars
cargo build --features=polars,serde