README.md

In AlchimiaInSilico/PolyMaS: Polymer Maker Smiles-based

PolyMaS

Performs the computational polymerization of linear molecules from their structural repetitive units by using Simplified Molecular Input Line Entry Specification (SMILES).

Install R package

install.packages("devtools")
devtools::install_github("AlchimiaInSilico/PolyMaS")
library(PolyMaS)

or

install.packages("remotes")
remotes::install_github("AlchimiaInSilico/PolyMaS")
library(PolyMaS)

NOTE: for "cannot open URL" error, this guide recommended enabling TLS 1.2

In the Internet Options window, click on the Advanced tab at the top of the window.
• Scroll down to the end of the list and click in the square check boxes next to "Use TLS 1.1" and "Use
TLS 1.2" if they don't already have a check mark in them. 
• Press the OK button to save this change.

Usage

PolyMaS(SMILES_SRU, PD)

NOTE: it is always recommendable to verify, in a 3 SRU polymerization, that the link between the input Structural Repetitive Unit is correct

Arguments

-In the first parameter, enter the Structural Repetitive Unit (SMILES_SRU), that is, the SMILES code string. Asterisks (*) are used as indicators of the head (the first one) and the tail (the second one). The polystyrene SRU in SMILES code is provided as an example: *C(C*)c1ccccc1

-The second parameter is the desired Polymerization Degree (PD), expressing the number of SRUs of the molecule to be generated.

Value

PolyMaS return The SMILES representation of the resulting polymer with the desired polymerization degree.

Example

PolyMaS("*C(C*)1ccccc1",19)

AlchimiaInSilico/PolyMaS documentation built on May 10, 2020, 9:43 a.m.