17. やあみんな。
いくつかmmpの機能を追加したよ。
mol_transform.pyはユーザーが
セットしたSmilesにMMPを適用して
変換するんだ。(超適当)
Hi all, I have added some extra parts to the mmpa contrib.
code which has recently been approved for open sourcing by GSK.
Also, I have made some minor changes to the existing code
but it should all work in the same way.
The extra parts are: mol_transform.py This program applies a transform or transforms
(generated by the MMP generation program) and applies it to a user set of smiles.
This final piece completes the circle, so now you can find MMPs,、、、、、
41. 追加リファレンス
順不同/全部じゃない
USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints
http://www.jcheminf.com/content/4/1/27/abstract
Similarity maps - a visualization strategy for molecular fingerprints
and machine-learning methods
http://www.jcheminf.com/content/5/1/43/abstract
hERG Me Out
http://pubs.acs.org/doi/abs/10.1021/ci400308z
Freely Available Conformer Generation Methods: How Good Are They?
http://pubs.acs.org/doi/abs/10.1021/ci2004658
Similarity Boosted Quantitative Structure–Activity Relationship—
A Systematic Study of Enhancing Structural Descriptors by Molecular Similarity
http://pubs.acs.org/doi/abs/10.1021/ci300182p
A Collection of Robust Organic Synthesis Reactions for In Silico Molecule Design
http://pubs.acs.org/doi/abs/10.1021/ci200379p