Re: [Cdk-user] SMIRKS in 2.10-SNAPSHOT

2024-11-25 Thread John Mayfield
combinations for one molecule and multiple SMIRKS… >> >> >> >> Hope this was of help. >> >> >> >> Kind regards, >> >> Jonas >> >> >> >> *From:* Egon Willighagen >> *Sent:* Saturday, November 23, 2024 6:52 PM

Re: [Cdk-user] SMIRKS in 2.10-SNAPSHOT

2024-11-24 Thread Uli Fechner
> > > Hope this was of help. > > > > Kind regards, > > Jonas > > > > *From:* Egon Willighagen > *Sent:* Saturday, November 23, 2024 6:52 PM > *To:* CDK users list > *Subject:* [Cdk-user] SMIRKS in 2.10-SNAPSHOT > > > > > Hi John, a

Re: [Cdk-user] SMIRKS in 2.10-SNAPSHOT

2024-11-24 Thread Jonas Schaub via Cdk-user
of help. Kind regards, Jonas From: Egon Willighagen Sent: Saturday, November 23, 2024 6:52 PM To: CDK users list Subject: [Cdk-user] SMIRKS in 2.10-SNAPSHOT Hi John, all, I am playing with SMIRKS but it's pretty new to me. Transform neutralAcid = Smirks

[Cdk-user] SMIRKS in 2.10-SNAPSHOT

2024-11-23 Thread Egon Willighagen
Hi John, all, I am playing with SMIRKS but it's pretty new to me. Transform neutralAcid = Smirks.compile("[O-:1]>>[O:1]"); IAtomContainer cdkStruct = parser.parseSmiles("CC(=O)[O-]"); Iterable iterable = neutralAcid.apply(cdkStruct, Transform.Mode.Exclusive); for (IAtomContainer neutral : iterabl