id	summary	reporter	owner	description	type	status	priority	milestone	component	version	resolution	keywords	cc	blockedby	blocking	notify_on_close	platform	project
3733	Building with Conda-Forge?	Tristan Croll	Tom Goddard	"I received the following email from John Chodera yesterday:

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Tristan: Has chimeraX thought of going to conda-forge too? We're working with Quansight, who have some contractors that can help with that.

I'd be happy to help monetarily with funding Quansight to help if this was an issue.

Best,

John

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There could be substantial advantages to this approach. One of those would be direct inter-operability with other major structural biology-related scientific packages. It's the future home of all official builds of OpenMM, and CCTBX/Phenix is also almost completely moved there (they aim to officially switch by the end of the year). Would also make it easy to work with packages like PyTorch, which could be really important - I'm told the Open Force Field consortium is finalising a new force field approach which can do away with residue templates in favour of applying parameters directly based on the molecular bond information using a graph convolutional network. They've already demonstrated some pretty amazing results applying it to small molecules, and are currently extending it out to general polymeric systems. 

The other potentially large advantage I can see would be that this would make it easy for third party plugin developers to manage their builds. Rather than needing to have their own well-controlled environments for all three major operating systems, they could just use Conda recipes which declare ChimeraX release or dev builds as dependencies. "	enhancement	assigned	major		Build System				chimera-staff				all	ChimeraX