mol2vec analogy of word2vec #RDKit

Last year researcher who is in Bio MedX published following article. And recently the article was published from ACS. The concept of mol2vec is same as word2vec. Word2vec converts word to vector with large data set of corpus and showed success in NLP. Mol2Vec converts molecules to vector with ECFP information. Fortunately Mol2Vec sourceContinue reading “mol2vec analogy of word2vec #RDKit”

Simple way for making SMILES file #RDKit

To convert SDF to SMILES I write like a following code. In this way, to write smiles strings with properties it is needed to get properties by using GetProp(“some prop”). If I need several properties my code tend to be long. Greg who is developer of RDKit advised me to use SmilesMolWriter. ;) I haveContinue reading “Simple way for making SMILES file #RDKit”

API for opentargets

Association of drug targets with diseases are important information for drug discovery. There are lots of databases to provide these information I think. I like python. ;-) So, I am interested in following article. Opentargets is a ” a data integration and visualization platform that provides evidence about the association of known and potentialContinue reading “API for opentargets”