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alexm committed 2026-10-11 23:45:29 -04:00
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fixtures/packages/hale2026harmonic/datasets/ds-hale-bond-params/anchors.jsonl
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{"anchor":{"context":{"column_path":["Set A","$K_r$ (kcal mol⁻¹ Å⁻²)"],"row_path":["Bond parameters","CT–CT"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"nkm3xn5","node_hash":"21f13b21948078f64c564334e5bb180b4495edb25a79ae32aa967986a626f3d5","own_hash":"2937e2a6f14cfebd4ffd20e3d514e5cbbf0626a5c0089b7cbea817ef20782b3d","quote":{"exact":"310.0"},"rev":12,"store":"smithlab"},"field":"k_r","resource":"bond-parameters","row":"ct-ct-a"}
{"anchor":{"context":{"column_path":["Set A","$r_\\mathrm{eq}$ (Å)"],"row_path":["Bond parameters","CT–CT"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"kpk13yn","node_hash":"6e366c4aea409d36e918ad1bb71b1ec39c4203a5a0793bd66fc347c99b717760","own_hash":"b257a0c6c58f87dbb374e4e24a52815a6649a65d5a9fd7a1afd546bede459fb2","quote":{"exact":"1.526"},"rev":12,"store":"smithlab"},"field":"r_eq","resource":"bond-parameters","row":"ct-ct-a"}
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{"anchor":{"context":{"column_path":["Set B","$r_\\mathrm{eq}$ (Å)"],"row_path":["Bond parameters","CT–CT"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"rr9wvsy","node_hash":"4a37ffce2a07de7a6fcbf4a63b0679945c79ac8db9d2ec492e0fb1ff5072540d","own_hash":"f6cf4e1e1b7230ac3caaad08fff84e008eca06baf3eb2df936624ca83b861a2a","quote":{"exact":"1.5260"},"rev":12,"store":"smithlab"},"field":"r_eq","resource":"bond-parameters","row":"ct-ct-b"}
{"anchor":{"context":{"column_path":["Set A","$K_r$ (kcal mol⁻¹ Å⁻²)"],"row_path":["Bond parameters","CT–HC"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"kw2fb3v","node_hash":"dd26b057d6391ab1966fc1a6c49798e7a8e925f9c23a09812eb2758104cb6f36","own_hash":"d0b18eb9c753ca483d493c716e1b20d0f0e1ac50ad26bf61ec40228511ca7ef9","quote":{"exact":"340.0"},"rev":12,"store":"smithlab"},"field":"k_r","resource":"bond-parameters","row":"ct-hc-a"}
{"anchor":{"context":{"column_path":["Set A","$r_\\mathrm{eq}$ (Å)"],"row_path":["Bond parameters","CT–HC"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"e0n07n0","node_hash":"6ebc7eb98564471c9fabacf60e15bbc03ee019fa3a806731b8502db326a24f6c","own_hash":"658c69a718f90066aa362e39163e8e487f98df28fe622b1b313f5ef971f7fd18","quote":{"exact":"1.090"},"rev":12,"store":"smithlab"},"field":"r_eq","resource":"bond-parameters","row":"ct-hc-a"}
{"anchor":{"context":{"column_path":["Set B","$K_r$ (kcal mol⁻¹ Å⁻²)"],"row_path":["Bond parameters","CT–HC"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"gy4avx6","node_hash":"52404bd0f3b95103a0f46b59d3b6af851bcde8548fae6d349e82bc25d23a3b7e","own_hash":"7018736647e076ec53c24d0073194cb9ab3fd1c666051f9e783ce2ada56ad75a","quote":{"exact":"338.7"},"rev":12,"store":"smithlab"},"field":"k_r","resource":"bond-parameters","row":"ct-hc-b"}
{"anchor":{"context":{"column_path":["Set B","$r_\\mathrm{eq}$ (Å)"],"row_path":["Bond parameters","CT–HC"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"ezb1n33","node_hash":"bc58a669d6c2dd62e34a8067482e99274365b7a9b640feb4e40f049cd4aa65f2","own_hash":"5018ffea0aba6018a95a7a8974f6d740578d205aa905f5d7d4456af8969f4922","quote":{"exact":"1.0900"},"rev":12,"store":"smithlab"},"field":"r_eq","resource":"bond-parameters","row":"ct-hc-b"}
{"anchor":{"context":{"column_path":["Set A","$K_r$ (kcal mol⁻¹ Å⁻²)"],"row_path":["Bond parameters","OW–HW"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"dm452cm","node_hash":"3bf0f8ecfaeabf8546ecfac5ff88a5083d40b39fbc9b7d23c57070a15276631e","own_hash":"93b403eb62fef6bd8a0766f7ec7ef955dbd0777af6e2abf4fdeb627ff276a1a4","quote":{"exact":"553.0"},"rev":12,"store":"smithlab"},"field":"k_r","resource":"bond-parameters","row":"ow-hw-a"}
{"anchor":{"context":{"column_path":["Set A","$r_\\mathrm{eq}$ (Å)"],"row_path":["Bond parameters","OW–HW"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"t3dsc22","node_hash":"5b180503866108fc210b788554bfdf02570e82a9f87754cd6e2293106d592158","own_hash":"17b73693b12a53fd43c3e14cd71990602c69ea3e6734171578be2c88070648e5","quote":{"exact":"0.9572"},"rev":12,"store":"smithlab"},"field":"r_eq","resource":"bond-parameters","row":"ow-hw-a"}
{"anchor":{"context":{"column_path":["Set B","$K_r$ (kcal mol⁻¹ Å⁻²)"],"row_path":["Bond parameters","OW–HW"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"mkakqg3","node_hash":"3174ecb5b11912a58c22f7069747d93753fdf0c88684ee7264dc2c0cf2ab8fe5","own_hash":"ae639ba9bddb4bcfe35fe4fc5f41c8cc8fc1a8cc6b9d36df35bb22da8a5dd7c2","quote":{"exact":"548.1"},"rev":12,"store":"smithlab"},"field":"k_r","resource":"bond-parameters","row":"ow-hw-b"}
{"anchor":{"context":{"column_path":["Set B","$r_\\mathrm{eq}$ (Å)"],"row_path":["Bond parameters","OW–HW"],"table_label":"Table 1"},"doc":"hale2026harmonic","format":"scienting-anchor/1","kind":"cell","node":"ba6xp29","node_hash":"c0fe6b3090e024652f05c04c236932e6e0675efdc7bd4eab880fbc609b87abb8","own_hash":"a503d0417fdbf8aef8b35d473b674f77be2f6fe24d2e59fc49b2a382baa2f91e","quote":{"exact":"0.9570"},"rev":12,"store":"smithlab"},"field":"r_eq","resource":"bond-parameters","row":"ow-hw-b"}
fixtures/packages/hale2026harmonic/datasets/ds-hale-bond-params/data.csv
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key,bond,set,k_r,r_eq
ct-ct-a,CT–CT,A,310.0,1.526
ct-ct-b,CT–CT,B,305.2,1.5260
ct-hc-a,CT–HC,A,340.0,1.090
ct-hc-b,CT–HC,B,338.7,1.0900
ow-hw-a,OW–HW,A,553.0,0.9572
ow-hw-b,OW–HW,B,548.1,0.9570
1 key bond set k_r r_eq
2 ct-ct-a CT–CT A 310.0 1.526
3 ct-ct-b CT–CT B 305.2 1.5260
4 ct-hc-a CT–HC A 340.0 1.090
5 ct-hc-b CT–HC B 338.7 1.0900
6 ow-hw-a OW–HW A 553.0 0.9572
7 ow-hw-b OW–HW B 548.1 0.9570
fixtures/packages/hale2026harmonic/datasets/ds-hale-bond-params/datapackage.json
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{"format":"scienting-dataset/1","id":"ds-hale-bond-params","name":"hale-bond-params","resources":[{"encoding":"utf-8","format":"csv","name":"bond-parameters","origin":{"anchors":"anchors.jsonl","kind":"reported"},"path":"data.csv","schema":{"fields":[{"name":"key","type":"string"},{"name":"bond","type":"string"},{"name":"set","type":"string"},{"name":"k_r","type":"number","unit":"kcal / mol / angstrom ** 2"},{"name":"r_eq","type":"number","uncertainty":{"kind":"unknown"},"unit":"angstrom"}],"primaryKey":"key"}}],"title":"Harmonic bond parameters reported in Table 1"}