| Commit message (Collapse) | Author | Age | Files | Lines | |
|---|---|---|---|---|---|
| * | namd: bump to 2.8. |   Donnie Berkholz | 2011-07-30 | 4 | -6/+170 |
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| * | rdkit: new ebuild, mostly broken work-in-progress. | Donnie Berkholz | 2011-05-26 | 2 | -0/+42 |
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| * | refmac: merged to main tree. | Donnie Berkholz | 2011-05-26 | 5 | -148/+237 |
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| * | openbabel: 2.3 is in the tree now. | Donnie Berkholz | 2011-03-29 | 10 | -316/+0 |
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| * | pyitc: New package for isothermal titration calorimetry (ITC) data. | Donnie Berkholz | 2011-03-06 | 2 | -0/+22 |
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| * | mosflm/imosflm: bump to latest. | Donnie Berkholz | 2011-01-11 | 11 | -0/+299 |
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| * | openbabel: allow up to 100 charged/radical atoms, as per emolecules sdf. | Donnie Berkholz | 2010-12-08 | 3 | -6/+6 |
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| * | openbabel: add a version that accepts 15 atoms in radical/charge lines. | Donnie Berkholz | 2010-12-07 | 7 | -213/+103 |
| | | | | | | This violates the molfile spec, but it happens in reality (see emolecules SDF files). | ||||
| * | reduce: bump to 3.14.080821. | Donnie Berkholz | 2010-09-21 | 4 | -0/+155 |
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| * | burrow-owl: Delete obsolete ebuilds. | Donnie Berkholz | 2010-09-17 | 3 | -103/+0 |
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| * | tinker: Delete from overlay. | Donnie Berkholz | 2010-09-17 | 5 | -177/+0 |
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| * | open3dqsar: bump to 1.304. | Donnie Berkholz | 2010-09-15 | 4 | -26/+61 |
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| * | shelx: delete, changes are in main tree. | Donnie Berkholz | 2010-08-20 | 6 | -204/+0 |
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| * | Add shakerr: Macromolecular crystal structure precision calculator. | Donnie Berkholz | 2010-08-17 | 2 | -0/+23 |
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| * | namd: fix cuda build. | Donnie Berkholz | 2010-08-04 | 2 | -3/+3 |
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| * | namd: bump to 2.7 beta 3 for testing. | Donnie Berkholz | 2010-08-04 | 13 | -0/+805 |
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| * | open3dqsar: New package for pharmacophore detection. | Donnie Berkholz | 2010-06-14 | 3 | -0/+67 |
| | | | | | | | QSAR is quantitative structure-activity relationships, which are used in structure-based drug design to explain which atomic interactions are important. | ||||
| * | Add vasco: Calculates and visualizes annotated protein surfaces. | Donnie Berkholz | 2010-06-04 | 2 | -0/+54 |
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| * | pyrx: bump to 0.6, now compatible with Autodock Vina. | Donnie Berkholz | 2010-06-03 | 3 | -10/+20 |
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| * | autodock-vina: New ebuild for a docking program. | Donnie Berkholz | 2010-06-03 | 2 | -0/+44 |
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| * | namd, charm: moved to the main tree. | Donnie Berkholz | 2010-04-23 | 12 | -812/+0 |
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| * | namd: rename 2.7 in tree to 2.7_beta1, bump to 2.7_beta2. | Donnie Berkholz | 2010-04-23 | 12 | -0/+812 |
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| * | refmac: bump to 5.6.0069, experimental version. | Donnie Berkholz | 2010-04-20 | 6 | -0/+178 |
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| * | epmr: bump to 8.10 | Donnie Berkholz | 2009-12-21 | 4 | -37/+39 |
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| * | gridzilla: GUI to create grid screens for protein crystal optimization. | Donnie Berkholz | 2009-11-05 | 3 | -0/+45 |
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| * | Add GUI for Virtual Screening with AutoDock. | Donnie Berkholz | 2009-09-14 | 3 | -0/+54 |
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| * | theseus: bump to 1.4.3. | Donnie Berkholz | 2009-07-23 | 2 | -3/+6 |
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| * | mustang: actually install the binary. | Donnie Berkholz | 2009-07-22 | 2 | -2/+2 |
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| * | mustang: bump to 3.2 | Donnie Berkholz | 2009-07-11 | 5 | -0/+132 |
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| * | openbabel: handle negative torsion angles. | Donnie Berkholz | 2009-07-11 | 3 | -1/+37 |
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| * | ccp1gui: bump to 0.7.1 | Donnie Berkholz | 2009-07-11 | 2 | -3/+5 |
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| * | pymol: live version is in the science overlay now | Donnie Berkholz | 2009-07-11 | 8 | -235/+0 |
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| * | pymol-9999: grab a patch from the sci overlay for 1.2. | Donnie Berkholz | 2009-06-05 | 2 | -34/+13 |
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| * | openbabel: add patch that fixes Gaussian Z-Matrix reading. | Donnie Berkholz | 2009-05-28 | 7 | -0/+390 |
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| * | theseus: bump to 1.4.0. | Donnie Berkholz | 2009-03-20 | 2 | -2/+2 |
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| * | usf-{rave,voidoo}-bin: Add from bug #213406. | Donnie Berkholz | 2009-03-02 | 4 | -0/+69 |
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| * | solve-resolve-bin: add from bug #209122. | Donnie Berkholz | 2009-03-02 | 2 | -0/+64 |
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| * | ccp4-related things moved to the science overlay. | Donnie Berkholz | 2009-03-02 | 53 | -3084/+0 |
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| * | cclib: bump to 0.91 (yes, this is right after 0.9. yay science.) | Donnie Berkholz | 2009-02-23 | 2 | -2/+2 |
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| * | rasmol: bump to latest. also added new dep, cbflib. (#238302). | Donnie Berkholz | 2008-12-03 | 3 | -0/+119 |
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| * | ccp1gui: clean up cruft. | Donnie Berkholz | 2008-12-03 | 1 | -3/+0 |
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| * | ccp1gui: new package -- GUI for community chemistry programs. | Donnie Berkholz | 2008-12-03 | 3 | -0/+77 |
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| * | pymol-9999: drop apbs patch so this builds again. | Donnie Berkholz | 2008-12-03 | 2 | -2/+2 |
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| * | theseus: bump to 1.3.9. |   Donnie Berkholz | 2008-12-02 | 2 | -11/+4 |
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| * | imosflm: bump to 1.0.0. Still bundled libs. | Donnie Berkholz | 2008-11-13 | 2 | -27/+14 |
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| * | mosflm: bump to 7.0.4; parallel build is broken. | Donnie Berkholz | 2008-11-13 | 2 | -2/+3 |
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| * | shelx: Append OpenMP FFLAGS when USE=openmp. | Donnie Berkholz | 2008-11-07 | 2 | -6/+8 |
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| * | shelx: mirror tree changes. | Donnie Berkholz | 2008-11-06 | 2 | -7/+13 |
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| * | shelx: add openmp support. | Donnie Berkholz | 2008-11-06 | 6 | -0/+196 |
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| * | mole-bin: Replacement for Caver, including Pymol plugin. | Donnie Berkholz | 2008-08-29 | 2 | -0/+50 |
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