Hansen Solubility

This is a rust application created for finding the top combinations of two component solvent blends for dissolving a list of specified drugs.

Build From Source

cd solubility
cargo build --release

Run Tests With

cd solubility
cargo test

Usage

./target/release/hansen --solvents solvents.csv --drugs drugs.csv --n 100000 --max_results 100

Input Files

• solvents.csv

id	solvent	d_d	d_p	d_h
1	"1,1,2,2-Tetrachloroethane"	18.8	5.1	5.3
2	"1,1,2-Trichloroethane"	18.2	5.3	6.8

• drugs.csv

id	drug	d_d	d_p	d_h
1	6-monoacetylmorphine	19.27	3.01	7.6
2	7-Aminoclonazepam	21.04	13.16	7.11
3	Alpha OH Alprazolam	20.68	9.73	5.96

Parameters

  --solvents <PATH>      Path to csv list of solvents
  --drugs <PATH>         Path to csv list of drugs
  --max_results <VALUE>  Number of solvent blends to return [default: 100]
  --n <VALUE>            Number of closest solvent blends to return for each drug [default: 100000]
  --output <PATH>        Path to output results [default: blend_ratios.csv]
  -h, --help                 Print help

The output will be 2 csv files

• blend_ratios.csv
• mix_counts.csv

The blend_ratios.csv will consist of the target drug, the 2 solvents and their ratios needed for the blend and their distance to the drug in hansen space. The ID column is the unique ID of the solvent blend. It can be used to match it to the other output file (mix_counts.csv)

drug	mix_id	solvent_a	solvent_a_ratio	solvent_b	solvent_b_ratio	hansen_distance
6-monoacetylmorphine	19805600	1-Hydroxy-2-Naphthoic Acid	45.0	a-Methyl Styrene	55.0	0.58334
6-monoacetylmorphine	31457513	"2-Naphthalenecarboxylic Acid, 3-Hydroxy-"	45.0	a-Methyl Styrene	55.0	0.58334

The mix_counts.csv will consist of the solvent blend ID and the number of solvents that it was in the top blends for based on the parameter specified by --n

Blend ID	count
2935058	9
26358408	9

License

MIT