polymertl

Install requirements

conda create -n polymertl python
source activate polymertl
pip install -r requirements.txt

Getting data

Details about the datasets are listed below. Preprocessing will be implemented later to clean the data.

Property	Size
EA and IP	90954
Tg	131
EA vs SHE and IP vs SHE	43377

File	Representation	Polymer Type	Tg	EA	IP	EA vs SHE	IP vs SHE	Size
figotj dataset 1	single trimer	conjugated binary Homopolymer		y	y			47988
figotj dataset 2	graphs with 19F NMR	Six monomer types				y	y	411
figotj dataset 3	2 Monomers with ratio	random and block polyhydroxyalkanoate copolymers	y					131
JACS	2 Monomers w/o ratio	AB alternating co-polymers						6345
diblock-phrase		Diblock Copolymers
Vipea	2 Monomers with ratio	Block/alternating	y	y	y	y	y	42966
Fullerene Exp.								1203
MTL_Khazana	Single Smile	Homopolymer	y	y				6264(comb.)
PolymerGasMembraneML	Single Smile	Homopolymer						776

Downloading and extracting the dataset

To download and extract the collected dataset summarized above, use the get_data_collect.sh script provided in the repository. Follow these steps:

#Grant execute permissions to the script:
chmod +x get_data_collect.sh
#run the script
./get_data_collect.sh